Distribution of cations in FeSbO4:: A computer modeling study
Distribution of cations in FeSbO4:: A computer modeling study
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DOI：
10.1021/cm035271y
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发表时间：
2004-05-18
影响因子：
8.6
通讯作者：
Catlow, CRA
中科院分区：
文献类型：
--
作者：
Grau-Crespo, R;de Leeuw, NH;Catlow, CRA
采用基于密度泛函理论（DFT）的计算机模拟技术研究了重要的混合金属氧化物材料FeSbO4中的阳离子分布。研究了不同尺寸的超晶胞，计算了所有可能的阳离子构型。阳离子分布的最显著特征是Fe和Sb强烈倾向于沿共边八面体的c轴链沿着交替，但这些链彼此横向连接，具有相当大的无序性。
Computer modeling techniques based on density functional theory (DFT) are used to explore the cation distribution in the important mixed metal oxide material FeSbO4. Supercells of different sizes are studied, where all possible cationic configurations are calculated. The most prominent feature of the cation distribution is that Fe and Sb strongly prefer to alternate along the c-axis chains of edge-sharing octahedra, but these chains are connected laterally to each other with considerable disorder.