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氧离子导体β-La₂Mo₂O₉结构性质的第一性原理研究

Research on crystal structure of β-La2Mo₂O₉ using first-principle theory

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【Author】 HOU Chun-Ju~1,ZhANG Xu~2,DONG Tai-Yuan~1,KONG Xiang-Shan~3(1.School of Science,Jiangxi University of Science and Technology,Ganzhou 341000,China;2.School of Material and Chemistry Enginering,Jiangxi University of Science and Technology,Ganzhou 341000,China;3.Institute of Solid State Physics,Chinese Academy of Sciences,Hefei 230031,China)

【机构】江西理工大学理学院；江西理工大学材料与化工程学院；中国科学院固体物理研究所；

【摘要】采用第一性原理方法研究了β-La₂Mo₂O₉结构性质.研究发现结构中Mo和周围的O形成MoO₄或MoO₅两种形式的多面体,La则形成LaO₈和LaO₇多面体.O（1）、O（2）、O（3）三种氧位置的占有率分别为100%、91.7%和25 /%,与实验相符.对Mo—O（1）键长分析表明,在MoO₄和MoO₅两种多面体中Mo-O（1）键长劈裂成两种键长形式.所有结构组态可通过P2₁3空间群的相应操作而互相转换,显示结构具有P2₁3空间群的对称性.模拟结果可能是β-La₂Mo₂O₉结构在空间的局域或者本征极小结构.更多还原

【Abstract】 The structure of β-La₂Mo₂O₉ was studied by using two methods based on first-principles theory. Each Mo cation is surrounded by four or five O-ions, forming MoO₄ tetrahedra or MoO₅ hexahedra, La has LaO₈ and LaO₇ polyhedra.It is found that the occupancies of three crystallographic distinct O sites O（1）, O（2） and O（3） are 100%, 91.7% and 25%, respectively, consistent with experiments. The analysis of Mo-O（1） bond length demonstrates the split of O（1） sites into two groups.All configurations are related to each other by one of 12 symmetry operations of P2₁3 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.更多还原