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Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides 认领 引用
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作者 Qiancheng Zhou Chunchun Wang +4 位作者 Liyuan Wang Zhouzhou Wang Ming Qiu Mingdong Dong Ying Yu 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第5期314-347,共34页
Energy above the convex hull(Ehull)is a key thermodynamic criterion for assessing phase stability.However,the enormous computational cost required for phase diagram construction hinders the prediction of Ehull,undersc... Energy above the convex hull(Ehull)is a key thermodynamic criterion for assessing phase stability.However,the enormous computational cost required for phase diagram construction hinders the prediction of Ehull,underscoring the need for data-driven approaches.Here,a hybrid framework integrating an autoencoder with a random forest classifier was proposed to effectively categorize crystal structures into stable,metastable,and unstable regimes according to Ehull thresholds,achieving an overall accuracy above 84%.More importantly,physically interpretable latent features associated with density,symmetry,and lattice were identified for stability prediction.Application to high-entropy oxides(HEOs)further demonstrates the effectiveness of the framework,revealing that structures with high configurational entropies and low cation radius mismatch are overwhelmingly classified as stable or metastable.Beyond confirming the dominant role of density and lattice features in stability prediction,SHAP analysis further suggests that larger disparities in atomic thermal conductivities and the regulation of the magnetic moment by limited magnetic atoms play a critical role in governing the stability of HEO structures.The interpretable and effective AE-RF algorithm developed in this work holds great potential for accelerating the discovery of novel HEOs and multicomponent materials. 展开更多
关键词 high entropy oxides random forest classifier crystal structure stability convex hull hybrid framework machine learning crystal structures phase diagram construction
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Synthesis,crystal structures,and antitumor activity of two metal complexes of imidazolyl acylhydrazones 认领 引用
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作者 ZONG Zhihui ZHAO Zijie +5 位作者 HUANG Lei PAN Zhicheng WANG Shan LIANG Lili LIU Huaqing ZHANG Enli 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第5期1048-1062,共15页
Two complexes[Cd(L)(CH3O)(CH3COO)]·CH3OH·(CH3)2NH(C1)and[Mn(L)Cl2(CH3OH)](C2)were synthesized by reacting a new imidazole-bearing ligand 4-(1H-imidazol-1-yl)-N'-(pyridin-2-ylmethylen... Two complexes[Cd(L)(CH3O)(CH3COO)]·CH3OH·(CH3)2NH(C1)and[Mn(L)Cl2(CH3OH)](C2)were synthesized by reacting a new imidazole-bearing ligand 4-(1H-imidazol-1-yl)-N'-(pyridin-2-ylmethylene)benzohydrazide(L)with cadmium and manganese salts,respectively.The ligand was characterized by 1H NMR and 13C NMR spectroscopy,while the complexes were analyzed by single-crystal X-ray diffraction,powder X-ray diffraction,thermogravimetric analyses,and UV-Vis spectroscopy.Complex C1 features a 1D zigzag chain structure formed by alternating connections of one ligand and one metal ion.In contrast,complex C2 exhibits a mononuclear molecular structure,where each unit consists of one ligand connected to one manganese ion.Both complexes further form a 3D structure through π-π interactions and intermolecular hydrogen bonds.Cell proliferation assays conducted on four tumor cell lines and one normal cell line revealed that both C1 and C2 exhibited significantly stronger inhibition of tumor cell growth compared to the ligand L.Notably,C1 demonstrated superior anti-proliferative activity against A549 and A2780 cells relative to cisplatin,while showing comparable cytotoxicity toward SMMC-7721 cells.Further mechanistic studies indicated that C1 induces apoptosis in both SMMC-7721 and A549 tumor cells,suppresses the invasion and migration of SMMC-7721 cells,and arrests the cell cycle at the G0/G1 phase. 展开更多
关键词 crystal structure imidazole acylhydrazone antitumor apoptosis
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Synthesis and crystal structures of Co(Ⅱ)/Cu(Ⅱ)coordination polymers based on solvent and ligand concentration regulation strategy 认领 引用
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作者 SUN Yinxia LIU Liping +7 位作者 BAI Xue SUN Yu SUN Wanhong DENG Zhepeng CHEN Jianghai WANG Jianjun XU Li ZHANG Shuzhen 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第2期340-354,共15页
Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H2O)2]·0.5H_(2... Four distinct coordination polymers(CPs)were successfully synthesized by altering solvent types and adjusting ligand concentrations,and their crystal structures were investigated.[Co(L)(FDCA)(H2O)2]·0.5H2O(1)was synthesized as a 2D structure using Coas the metal source,methanol‑water(4∶6,V/V)as the solvent,and specific concentrations of 2,5‑furandicarboxylic acid(H2FDCA)and 1,3,5‑triimidazole benzene(L).Adjusting to pure water and lowering the concentration of L yielded the 1D chain structure of[Co(HL)2(H2O)2](FDCA)2·6H2O(2).Using Cu(Ⅱ)as the metal source,methanol/water(9∶1,V/V)as the solvent,and specific concentrations of L and H2FDCA,the 1D chain structure of[Cu(L)(FDCA)(H2O)]·2H2O(3)was synthesized.Upon increasing the concentrations of L and H2FDCA,and switching the solvent to pure water,the 1D chain structure of[Cu(HL)2(H2O)2](FDCA)2·6H2O(4)was obtained.This shows that changing the solvent and ligand concentrations can affect the structural changes of CPs.In addition,the solid‑state photoluminescence of CPs 1‑4 at room temperature was studied,and their morphological changes were observed via scanning electron microscopy.Density functional theory calculations revealed that the negative charge concentrates on the O and N atoms of the ligand,facilitating ligand‑metal ion coordination.CCDC:2403934,1;2403935,2;2403936,3;2403938,4. 展开更多
关键词 Co(Ⅱ)/Cu(Ⅱ)coordination polymer crystal structure solvent system ligand concentration regulation strategy
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Crystal structure evolution and thermal stability of high explosive RDX characterized by in situ single crystal X-ray diffraction 认领 引用
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作者 Peilin Yang Liyuan Wei +5 位作者 Jinkun Guo Chunbo Shi Yiru Chen Yu Liu Xiaoan Wei Shiliang Huang 《Defence Technology（防务技术）》 SCIE EI CAS CSCD 2026年第5期280-287,共8页
Crystal structure evolution of energetic crystals under external stimuli can significantly change their chemical/physical properties and profoundly impact the effectiveness and safety of weapon systems.In this study,t... Crystal structure evolution of energetic crystals under external stimuli can significantly change their chemical/physical properties and profoundly impact the effectiveness and safety of weapon systems.In this study,the evolution of the crystal structure of the high explosive 1,3,5-trinitro-1,3,5-triazine(Cyclotrimethylenetrinitramine,RDX)is investigated within the temperature range of−100℃–100℃ using in situ single-crystal X-ray diffraction technology.The thermal expansion rates of unit cell along the crystal axes and the inter-layer spacings of the mainly exposed crystal planes(111),(210)and(021)are calculated.Compared to the linear expansion of the unit cell,the increase of the atomic thermal vibrations,described by atomic displacement parameter(ADP),of RDX follows an exponential function.The ADP of the nitro group increases much faster than those of the central ring,especially at high temperatures,which is considered to be the cause of the molecular decomposition of RDX,and is consistent with calculation results identifying the−NO₂bond as the trigger of explosive decomposition.A tendency from AAE to AAA conformation is found for the RDX molecule,according to the orientation angle change of the nitro groups relative to the central ring,which causes the compression of the central ring.By comparing the crystal structure evolution behavior of RDX with HMX,it is concluded that the smaller unit cell expansion,the stronger atomic vibration and the lower molecular deformation ability of RDX are not conducive to buffering external energy,which are the main reason for the lower thermal stability,higher mechanical sensitivity and absence of phase transition before thermal decomposition of RDX,compared to HMX.These results will provide a promising way to characterize the crystal structure evolution of energetic materials for the comprehensive understanding of their properties and performance at the atomic and molecular levels. 展开更多
关键词 Energetic material Crystal structure evolution 1,3,5-Trinitro-1,3,5-triazine(RDX) Molecular conformation Thermal stability
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Multi-Algorithm Machine Learning Framework for Predicting Crystal Structures of Lithium Manganese Silicate Cathodes Using DFT Data 认领 引用
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作者 Muhammad Ishtiaq Yeon-JuLee +2 位作者 Annabathini Geetha Bhavani Sung-Gyu Kang Nagireddy Gari Subba Reddy 《Computers, Materials & Continua》 SCIE EI 2026年第4期612-627,共16页
Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a ra... Lithium manganese silicate(Li-Mn-Si-O)cathodes are key components of lithium-ion batteries,and their physical and mechanical properties are strongly influenced by their underlying crystal structures.In this study,a range of machine learning(ML)algorithms were developed and compared to predict the crystal systems of Li-Mn-Si-O cathode materials using density functional theory(DFT)data obtained from the Materials Project database.The dataset comprised 211 compositions characterized by key descriptors,including formation energy,energy above the hull,bandgap,atomic site number,density,and unit cell volume.These features were utilized to classify the materials into monoclinic(0)and triclinic(1)crystal systems.A comprehensive comparison of various classification algorithms including Decision Tree,Random Forest,XGBoost,Support VectorMachine,k-Nearest Neighbor,Stochastic Gradient Descent,Gaussian Naive Bayes,Gaussian Process,and Artificial Neural Network(ANN)was conducted.Among these,the optimized ANN architecture(6–14-14-14-1)exhibited the highest predictive performance,achieving an accuracy of 95.3%,aMatthews correlation coefficient(MCC)of 0.894,and an F-score of 0.963,demonstrating excellent consistency with DFT-predicted crystal structures.Meanwhile,RandomForest and Gaussian Processmodels also exhibited reliable and consistent predictive capability,indicating their potential as complementary approaches,particularly when data are limited or computational efficiency is required.This comparative framework provides valuable insights into model selection for crystal system classification in complex cathode materials. 展开更多
关键词 Machine learning crystal structure classification cathode materials:batteries
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Phase equilibria and crystal structures of ternary compounds in the Mg-Gd-Ag system over a composition range of 0-50 at.%Gd at 450 and 500℃ 认领 引用
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作者 Qin Li Honghui Xu Lijun Zhang 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第1期292-305,共14页
Alloying with Gd and Ag can significantly enhance the comprehensive properties of magnesium alloys,and accurate phase equilibria are a necessity for advanced alloy design.However,literature review reveals limited info... Alloying with Gd and Ag can significantly enhance the comprehensive properties of magnesium alloys,and accurate phase equilibria are a necessity for advanced alloy design.However,literature review reveals limited information on the phase equilibria in the ternary Mg-Gd-Ag system.Thus,in this paper,the phase equilibria of the ternary Mg-Gd-Ag system in the region of 0-50 at.%Gd at 450℃and 500℃were investigated by combining the electron probe microanalysis and X-ray diffraction of totally 66 equilibrated alloys,with two isothermal sections at 450℃and 500℃established accordingly;and relatively high solid solubility of Ag in GdMg3was characterized.Moreover,seven ternary compounds(denoted asτ1toτ7)were found,and their crystal structures were refined by using Rietveld method.Theτ1was identical to the previously reported X phase with a diamond-cubic structure,while the remaining six ternary compounds(τ2toτ7)were newly found.The seven ternary compounds(τ1toτ7)are among the space groups of Fd3m(τ1),P4mm(τ2),P63mc(τ3),P63mc(τ4),Pmn21(τ5),P62m(τ6)and Pc(τ7).Their homogeneity ranges and lattice parameters were carefully determined.The solubilities of the third elements in the binary compounds of the three subsystems were also well measured.It is anticipated that the presently obtained phase equilibria as well as the crystal structures of ternary compounds in the Mg-Gd-Ag system would serve as a foundation for developing thermodynamic database and alloy design in the near future. 展开更多
关键词 Mg-Gd-Ag system Phase equilibria Crystal structure Electron probe microanalysis X-ray diffraction
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Cocrystal engineering for efficient separation of 4-bromo-3-methylphenol:Design of experiments,characterization,crystal structure and calculation 认领 引用
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作者 Chunxiao Wang Shuai Wang +2 位作者 Hongsen Zhang Chao Li Renzhong Qiao 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2026年第1期83-92,共10页
4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial... 4-Bromo-3-methylphenol(BMP)is an important chemical intermediate with wide applications in the fields of medicine and pesticides.The synthesis of BMP from m-cresol via bromination is easy to carry out on an industrial scale.However,due to the formation of regioisomeric impurities during bromination and the low melting point of BMP,the separation process is prone to the formation of oily substances,resulting in low yield and purity.In this work,a new cocrystallization engineering approach was proposed to separate and purify BMP.Through design of experiments,the cocrystallization process of BMP and triethylenediamine(DABCO)was optimized using a minimum-run resolution IV screening design combined with response surface methodology.In addition,the obtained 2BMP-DABCO powder was characterized by thermal analysis,powder X-ray diffraction,infrared spectroscopy,and scanning electron microscopy.Single crystals of 2BMP-DABCO were grown from acetone by slow evaporation,and detailed structural information was obtained through single-crystal X-ray diffraction.The self-assembly mechanism was further clarified by density functional theory calculations.This study provides a simple,robust,and scalable method for the production of BMP and offers a reference for the separation and purification of phenolic substances. 展开更多
关键词 4-Bromo-3-methylphenol Triethylenediamine Cocrystallization engineering Design of experiments Crystal structure Calculations
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Crystal Structure Solution of Radiation-Sensitive Porous Framework CL30 by Low-Dose Cryo 3D Electron Diffraction 认领 引用
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作者 Ke Wang Dapeng Sun +5 位作者 Penghe Li Zhiyuan Mao Yi Luo Hongxia Wang Hongyi Xu Yumei Wang 《Chinese Physics Letters》 SCIE EI CAS CSCD 2026年第3期294-299,共6页
To overcome the limitations of traditional single-crystal X-ray diffraction(SCXRD)for microcrystalline materials and the peak-overlapping issue of powder X-ray diffraction(PXRD),this study employed cryogenic continuou... To overcome the limitations of traditional single-crystal X-ray diffraction(SCXRD)for microcrystalline materials and the peak-overlapping issue of powder X-ray diffraction(PXRD),this study employed cryogenic continuous rotation electron diffraction(cryo-cRED)with a low-dose strategy to determine the crystal structure of CL30,a novel silicogermanate framework.It is confirmed that CL30 crystallizes in the C2/m space group and has layered topology composed of discontinuous zigzag chains connected by double four-membered ring(d4r)units,with fluoride anions(F-)occluded in the d4r units.In CL30,charge balance involves organic structure-directing agent(OSDA)cations,occluded F-,and terminal oxygen sites whose protonation state cannot be established from the present three dimensional(3D)ED data.F-encapsulated in the d4r units contributes to charge compensation as the counter-anion to OSDA cations,rather than only balancing the framework charge.Although the refinement indices(R1=0.29,wR2=0.71)exceeded typical small-molecule crystallography standards,the structural model remained highly reliable,as supported by geometric restraints and validation.In electron diffraction,elevated R1 values are commonly attributed to the intrinsic factors of the technique,such as dynamic scattering,detector noise from scintillator-based detectors,and TEM stage instability(large spheres of confusion).This study introduces a new structural prototype to the silicogermanate family and establishes a feasible workflow for determining the structures of radiation-sensitive microcrystalline porous materials. 展开更多
关键词 discontinuous zigzag chains low dose cryo d electron diffraction c m space group crystal structure radiation sensitive porous framework silicogermanate layered topology silicogermanate frameworkit
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Synthesis and crystal structure of three cucurbit[6]uril-cadmium supramolecular assemblies 认领 引用
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作者 DING Wenya XU Fangfei +2 位作者 GU Jiayu CHEN Xinran CHEN Kai 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第4期808-816,共9页
5,5'-dithiobis(2-nitrobenzoic acid)(H2DTNB)was employed as the second ligand to react with cucurbit[6]uril(Q[6])and Cd(NO3)2,and it was deprotonated or transformed into HDTNB-,TNB2-and NSB2-(H_(2... 5,5'-dithiobis(2-nitrobenzoic acid)(H2DTNB)was employed as the second ligand to react with cucurbit[6]uril(Q[6])and Cd(NO3)2,and it was deprotonated or transformed into HDTNB-,TNB2-and NSB2-(H2TNB=5,5'-thiobis(2-nitrobenzoic acid),H2NSB=2-nitro-5-sulfobenzoic acid)under different conditions to afford three novel supramolecular assemblies with the formulas of[Cd(H2O)4(Q[6])](HDTNB)2·3H2O(1),[Cd(H2O)6]2(TNB)2·Q[6]·4H2O(2)and[Cd(H2O)5(NSB)]2·Q[6](3).Singe-crystal diffraction(SC-XRD)analysis revealed that assembly 1 is constructed from 2D[Cd(H2O)4(Q[6])]2+supramolecular layers and HDTNB-supra molecular layers,the structure of assembly 2 is comprised of the 2D{[Cd(H2O)6]2·Q[6]}4+supramolecular layers and 1D TNB2-supramolecular chains,while assembly 3 is built from the 3D Q[6]frameworks with[Cd(H2O)5(NSB)]supramolecular chains filled in the pores.Meanwhile,the noncovalent interactions between the ligands HDTNB-/TNB2-/NSB2-and the outer-surface of Q[6]molecules contributed greatly to the formation of the supramolecular architecture of assemblies 1-3.CCDC:2522253,1;2522254,2;2522255,3. 展开更多
关键词 supramolecular assembly uril cadmium crystal structure 5,5'-dithiobis(2-nitrobenzoic acid)
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Crystal structure,thermal analysis,and luminescence properties of six heterocyclic lanthanide complexes 认领 引用
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作者 SONG Zihe ZHAO Jinjin +1 位作者 REN Ning ZHANG Jianjun 《无机化学学报》 SCIE CAS CSCD 北大核心 2026年第1期181-192,共12页
Six new lanthanide complexes:[Ln(3,4-DEOBA)3(4,4'-DM-2,2'-bipy)]2·2C2H5OH,[Ln=Dy(1),Eu(2),Tb(3),Sm(4),Ho(5),Gd(6);3,4-DEOBA-=3,4-diethoxybenzoate,4,4'-DM-2,2'-bipy=4,4'-dimethyl-2,2'... Six new lanthanide complexes:[Ln(3,4-DEOBA)3(4,4'-DM-2,2'-bipy)]2·2C2H5OH,[Ln=Dy(1),Eu(2),Tb(3),Sm(4),Ho(5),Gd(6);3,4-DEOBA-=3,4-diethoxybenzoate,4,4'-DM-2,2'-bipy=4,4'-dimethyl-2,2'-bipyridine]were successfully synthesized by the volatilization of the solution at room temperature.The crystal structures of six complexes were determined by single-crystal X-ray diffraction technology.The results showed that the complexes all have a binuclear structure,and the structures contain free ethanol molecules.Moreover,the coordination number of the central metal of each structural unit is eight.Adjacent structural units interact with each other through hydrogen bonds and further expand to form 1D chain-like and 2D planar structures.After conducting a systematic study on the luminescence properties of complexes 1-4,their emission and excitation spectra were obtained.Experimental results indicated that the fluorescence lifetimes of complexes 2 and 3 were 0.807 and 0.845 ms,respectively.The emission spectral data of complexes 1-4 were imported into the CIE chromaticity coordinate system,and their corre sponding luminescent regions cover the yellow light,red light,green light,and orange-red light bands,respectively.Within the temperature range of 299.15-1300 K,the thermal decomposition processes of the six complexes were comprehensively analyzed by using TG-DSC/FTIR/MS technology.The hypothesis of the gradual loss of ligand groups during the decomposition process was verified by detecting the escaped gas,3D infrared spectroscopy,and ion fragment information detected by mass spectrometry.The specific decomposition path is as follows:firstly,free ethanol molecules and neutral ligands are removed,and finally,acidic ligands are released;the final product is the corresponding metal oxide.CCDC:2430420,1;2430422,2;2430419,3;2430424,4;2430421,5;2430423,6. 展开更多
关键词 lanthanide complexes fluorescence property crystal structure thermal analysis
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Crystal structure,magnetic properties and cryogenic magnetocaloric performance of garnet RE3Al5O12(RE=Tb,Dy and Ho)compounds 认领 引用 被引量：2
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作者 Zhenqian Zhang Guangyi Sun +1 位作者 Xinyue Ye Lingwei Li 《Journal of Rare Earths》 SCIE EI CAS CSCD 2025年第10期2195-2203,I0005,共9页
The magnetic refrigeration(MR)based on the principle of magnetocaloric effect(MCE)in magnetic materials was recognized as an alternative cooling way to our present commercialized vapor compression cycle technology.Evi... The magnetic refrigeration(MR)based on the principle of magnetocaloric effect(MCE)in magnetic materials was recognized as an alternative cooling way to our present commercialized vapor compression cycle technology.Evidently,a vital prerequisite for practical applications is the exploration of candidate materials with prominent magnetocaloric performances.In this paper,the polycrystalline garnet RE3Al5O12(RE=Tb,Dy and Ho)compounds with the cubic structure(space group:Ia3d)were prepared using the Pechini sol-gel method,and their crystal structure,magnetic properties and comprehensive magnetocaloric performances were studied.The analysis of magnetic susceptibility curves in a static magnetic field H=0.1 T reveal that the Dy3Al5O12undergoes antiferromagnetic transition with Néel temperature TN≈2.6 K,whereas the Tb3Al5O12and Ho3Al5O12exhibit no features indicative of the magnetic ordering processes down to 1.8 K.The comprehensive magnetocaloric performances,namely the maximum magnetic entropy change and relative cooling power,are derived indirectly from the isothermal field-dependent magnetization data,which yield 11.72,10.42,7.53 J/(kg·K)and 84.56,69.52,70.35 J/kg for the Tb3Al5O12,Dy3Al5O12and Ho3Al5O12under a low field change(ΔH)of 0-2 T,respectively.The superior comprehensive magnetocaloric performances and wide operating temperature range of these compounds under lowΔH make them attractive for cryogenic MR technology. 展开更多
关键词 RE3Al5O12(RE=Tb,Dy and Ho)compounds Magnetic refrigeration Crystal structure Magnetic property Cryogenic magnetocaloric performance Rare earths
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Copper complexes of anthrahydrazone bearing pyridyl side chain:Synthesis,crystal structure,anticancer activity,and DNA binding 认领 引用 被引量：1
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作者 HUANG Yao WU Yingshu +5 位作者 BAO Zhichun HUANG Yue TANG Shangfeng LIU Ruixue LIU Yancheng LIANG Hong 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第1期213-224,共12页
To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bisp... To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl2]Cl(1)and{[Cu4(μ2‑Cl)3Cl4(9,10‑PAH)2(DMSO)2]Cl2}n(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl2),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC50values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L-1and(6.48±0.39)μmol·L-1,respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2. 展开更多
关键词 anthrahydrazone metal complex crystal structure anticancer activity cell apoptosis
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Enhanced cycle performance and air stability in Ti-doped P2-type layered oxide enabled by crystal structure modification and Jahn–Teller effect tailoring 认领 引用
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作者 Jin-Pin Wu Quan-Feng Dong +8 位作者 Zong-Yu Guan Shuo Li Yuan-Yuan Liu Jia-Qing Wang Zi-Teng Jian Jun-Hang Tian Xue-Yi Sun Bi-Wei Xiao Wei-Dong Zhuang 《Rare Metals》 SCIE EI CAS CSCD 2025年第12期9963-9974,共12页
Layered oxide cathode materials have attracted significant attention due to their high energy density.However,their practical commercialization in sodium-ion batteries has been hindered by drawbacks such as poor air s... Layered oxide cathode materials have attracted significant attention due to their high energy density.However,their practical commercialization in sodium-ion batteries has been hindered by drawbacks such as poor air stability and cycle performance.Herein,we present a simple strategy to address these obstacles through Ti doping.Interestingly,Ti doping can increase the Na layer spacing while decreasing the transition metal layer spacing.The modified interlayer space ensures a greater Na+diffusion coefficient and improved rate performance.Moreover,the high-spin Mn3+content decreases after Ti doping,which mitigates the Jahn-Teller effect and improves structural stability.As a result,the Na0.55Ni0.1Fe0.1Mn0.65Ti0.15O2 cathode material delivers a capacity retention of 77.11%after 150 cycles at 1C,which is much higher than 55.02%of Na0.55Ni0.1Fe0.1Mn0.8O2.Meanwhile,the air stability evaluation reveals that carbon dioxide and water promote the formation of the hydrate phase.Ti doping can inhibit the exchange of H+and Na+,as well as the formation of residual sodium species.Furthermore,the electrochemical performance deterioration caused by the water will be alleviated.These findings provide valuable insight into the development of layered oxide cathode materials with needed cycling performance and air stability for the commercialization of SIBs. 展开更多
关键词 Sodium-ion battery Layered oxides Crystal structure modification Jahn-Teller effect Air stability Cycle performance
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High extraction efficiency of N,N,N′,N′-tetracyclohexyldiglycolamide for Sr(Ⅱ):An experimental and crystal structure study 认领 引用
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作者 Xiujing Peng Ling Li +6 位作者 Haiyin Yu Riming Hu Jianhui Su Miaomiao Zhang Yu Cui Xuchuan Jiang Guoxin Sun 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2025年第1期1-9,共9页
To improve the ability of diglycolamide extractants for the extraction of Sr(Ⅱ)from high-level waste liquid,N,N,N′,N′-tetracyclohexyldiglycolamide(TCHDGA)was proposed and studied to extract Sr(Ⅱ)from nitrate media... To improve the ability of diglycolamide extractants for the extraction of Sr(Ⅱ)from high-level waste liquid,N,N,N′,N′-tetracyclohexyldiglycolamide(TCHDGA)was proposed and studied to extract Sr(Ⅱ)from nitrate media.TCHDGA was prepared and characterized by 1H nuclear magnetic resonance spectroscopy(NMR),13C NMR,and fourier transform infrared spectroscopy(FT-IR).Various factors affecting extraction were studied systematically.In just 20 s,the extraction rate can reach approximately 98.2%.The extraction capacity of cyclohexyl-substituted extractant TCHDGA is tens of times higher than that with linear or branched chain alkyl.The chemical structure of the complex has been demonstrated to be[Sr3TCHDGA]·(NO3)2,based on FT-IR,X-ray photoelectron spectroscopy(XPS),and crystal structure analysis.The crystal belongs to the monoclinic system,space group P21,and a strontium ion coordinates with nine oxygen atoms,all of which contribute from TCHDGA.The stripping rate can reach over 99%when using distilled water or 0.50 mol·L-1oxalic acid as stripping agents. 展开更多
关键词 Strontium TCHDGA extractant Extraction Crystal structure
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Data-driven classification and prediction of all-inorganic Cs-Pb-Br perovskite crystal structures 认领 引用
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作者 Qi Wang Maolin Lei +1 位作者 Andrea Cicconardi Giorgio Divitini 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2025年第8期203-211,共9页
All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the confo... All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the conformational flexibility,resulting in various crystal structures.Varying synthesis parameters can yield distinct crystal structures from Cs,Pb,and Br precursors,and manually exploring the relationship between these synthesis parameters and the resulting crystal structure is both labour-intensive and time-consuming.Machine learning(ML)can rapidly uncover insights and drive discoveries in chemical synthesis with the support of data,significantly reducing both the cost and development cycle of materials.Here,we gathered synthesis parameters from published literature(220 synthesis runs)and implemented eight distinct ML models,including eXtreme Gradient Boosting(XGB),Decision Tree(DT),Support Vector Machine(SVM),Random Forest(RF),Naïve Bayes(NB),Logistic Regression(LR),Gradient Boosting(GB),and K-Nearest(KN)to classify and predict Cs-Pb-Br crystal structures from given synthesis parameters.Validation accuracy,precision,F1 score,recall,and average area under the curve(AUC)are employed to evaluate these ML models.The XGB model exhibited the best performance,achieving a validation accuracy of 0.841.The trained XGB model was subsequently utilised to predict the structure from 10 experimental runs using a randomised set of parameters,achieving a testing accuracy of 0.8.The results indicate that the Cs/Pb molar ratio,reaction time,and the concentration of organic compounds(ligands)play crucial roles in synthesising various crystal structures of Cs-Pb-Br.This study demonstrates a significant decrease in effort required for experimental procedures and builds a foundational basis for predicting crystal structures from synthesis parameters. 展开更多
关键词 Machine learning XGB Halide perovskites Crystal structures
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Syntheses,crystal structures,and characterizations of two cadmium(Ⅱ)coordination polymers 认领 引用
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作者 LI Xiumei LI Linlin +1 位作者 LIU Bo PAN Yaru 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第3期613-623,共11页
Two new transition-metal coordination polymers,{[Cd(oba)(L)2]·H2O}_n(1)and[Cd(4-nph)(L)2]_n(2)(H2oba=4,4'-oxydibenzoic acid,4-H2nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfull... Two new transition-metal coordination polymers,{[Cd(oba)(L)2]·H2O}_n(1)and[Cd(4-nph)(L)2]_n(2)(H2oba=4,4'-oxydibenzoic acid,4-H2nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy,elemental analyses,single-crystal X-ray diffraction,powder X-ray diffraction,and thermogravimetric analysis.The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.Meanwhile,complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.In addition,both 1and 2 exhibited luminescent properties in the solid state.Furthermore,quantum chemical calculations were carried out on the"molecular fragments"extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian 16 program.The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ)ions.CCDC:2332173,1;2332176,2. 展开更多
关键词 coordination polymer cadmium(Ⅱ)complex crystal structure quantum⁃chemical calculations
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Crystal structure and antibacterial activity of two Gd2complexes based on polydentate Schiff-base ligands 认领 引用 被引量：3
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作者 ZHANG Yingyue KANG Liuqing +2 位作者 YANG Yating GUAN Xiaofen WANG Wenmin 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第9期1867-1877,共11页
Two Gd2complexes,namely[Gd2(dbm)2(HL1)2(CH3OH)2]·4CH3OH(1)and[Gd2(dbm)2(L2)2(CH3OH)2]·2CH3OH(2),where H3L1=(Z)-N'-[4-(diethylamino)-2-hydroxybenzylidene... Two Gd2complexes,namely[Gd2(dbm)2(HL1)2(CH3OH)2]·4CH3OH(1)and[Gd2(dbm)2(L2)2(CH3OH)2]·2CH3OH(2),where H3L1=(Z)-N'-[4-(diethylamino)-2-hydroxybenzylidene]-2-hydroxyacetohydrazide,H2L2=(E)-N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)nicotinohydrazide,Hdbm=dibenzoylmethane,have been constructed by adopting the solvothermal method.Structural characterization unveils that both complexes 1 and 2 are constituted by two Gd3+ions,two dbm-ions,two CH3OH molecules,and two polydentate Schiff-base ligands(HL12-or L22-).In addition,complex 1 contains four free methanol molecules,whereas complex 2 harbors two free methanol molecules.By investigating the interactions between complexes 1 and 2 and four types of bacteria(Bacillus subtilis,Escherichia coli,Staphylococcus aureus,Candida albicans),it was found that both complexes 1 and 2 exhibited potent antibacte-rial activities.The interaction mechanisms between the ligands H3L1,H2L2,complexes 1 and 2,and calf thymus DNA(CT-DNA)were studied using ultraviolet-visible spectroscopy,fluorescence titration,and cyclic voltammetry.The results demonstrated that both complexes 1 and 2 can intercalate into CT-DNA molecules,thereby inhibiting bacterial proliferation to achieve the antibacterial effects.CCDC:2401116,1;2401117,2. 展开更多
关键词 Gd2complex polydentate Schiff base crystal structure DNA interaction antibacterial activity
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Syntheses,crystal structures,and diametrically opposed mechanically-stimulated luminescence response of two Mg(Ⅱ)metal-organic frameworks 认领 引用 被引量：1
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作者 CHEN Yukun FENG Kexin +2 位作者 ZHANG Bolun SONG Wentao ZHANG Jianjun 《无机化学学报》 SCIE CAS CSCD 北大核心 2025年第6期1227-1234,共8页
The reaction of Mg2+and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H2L)leads to two metal-organic frameworks,[Mg(L)(DMF)2(H2O)2]2·5DMF·2H2O(1)with a 1D structure and... The reaction of Mg2+and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H2L)leads to two metal-organic frameworks,[Mg(L)(DMF)2(H2O)2]2·5DMF·2H2O(1)with a 1D structure and[Mg2(L)2(DMSO)3(H2O)](2)with a 2D(4,4)-net structure.Interestingly,the two compounds exhibit distinct luminescent responses to external mechanical stimuli.1 exhibited exceptional resistance mechanical chromic luminescence(RMCL),which can be attributed to the predominant hydrogen bonds and the presence of high-boiling-point solvent molecules within its structure.2 had a reversible MCL property,which can be attributed to the dominantπ-πweak interactions,coupled with the reversible destructionestoration of its crystallinity under grinding/fumigation.CCDC:2410963,1;2410964,2. 展开更多
关键词 metal-organic framework crystal structure mechanical chromic luminescence resistance mechanical chromic luminescence weak interaction
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Stable crystal structure prediction using machine learning-based formation energy and empirical potential function 认领 引用
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作者 Lu Li Jianing Shen +4 位作者 Qinkun Xiao Chaozheng He Jinzhou Zheng Chaoqin Chu Chen Chen 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第11期563-568,共6页
Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ... Crystal structure prediction aims to predict stable and easily experimentally synthesized materials,which accelerates the discovery of new materials.It is worth noting that the stability of materials is the basis for ensuring high performance and reliable application of materials.Among which,the thermodynamic and molecular dynamics stability is especially important.Therefore,this paper proposes a method to predict stable crystal structures using formation energy and Lennard-Jones potential as evaluation indicators.Specifically,we use graph neural network models to predict the formation energy of crystals,and employ empirical formulas to calculate the Lennard-Jones potential.Then,we apply Bayesian optimization algorithms to search for crystal structures with low formation energy and Lennard-Jones potential approaching zero,in order to ensure the thermodynamic stability and dynamics stability of materials.In addition,considering the impact of the bonding situation between atoms in the crystal on the structural stability,this article uses contact map to analyze the atomic bonding situation of each crystal to screen out more stable materials.Finally,the experimental results show that the method we proposed can not only reduce the time for crystal structure prediction,but also ensure the stability of crystal materials. 展开更多
关键词 Crystal structure prediction Machine learning Formation energy Empirical potential function Thermodynamic stability Dynamics stability
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Pressure-Induced Novel bcc Crystal Structure with High Tc in Nb-Ti System 认领 引用
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作者 Mengxin Yang Jiajin Chen +7 位作者 Bohan Cao Xiaoqian Gai Yugang Su Xinwei Wang Shi Chen Liang Guo Defang Duan Fubo Tian 《Chinese Physics Letters》 SCIE EI CAS CSCD 2025年第6期239-254,共16页
The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb7Ti,which is the only dynamically stab... The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb7Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb7Ti.The superconducting transition temperature(Tc)for Nb7Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high Tc is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure. 展开更多
关键词 fermi surface nesting nb ti superconducting transition temperature electron phonon coupling systematic crystal structure predictionthe ambient pressure pressure induced bcc phase low frequency phonon softening
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