钙钛矿(ABX3)型结构畸变的几何描述及其应用
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P578.491

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国家自然科学基金项目 (编号 40 2 72 0 2 3 )资助成果


Geometric Descriptions of Distorted Structures of ABX3 Type Perovskite and Application in Structural Prediction
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    摘要:

    本文讨论了钙钛矿型 (ABX3型 )化合物的容忍因子 (tolerance factor)、八面体扭转 (octahedraltilting)和体积参数 (global param eterization method,缩写为 GPM)等几何参数与钙钛矿型结构及其畸变结构之间的关系 ,并在此基础上对钙钛矿 Yb Ni O3的晶体结构以及钙钛矿 Mg Si O3和 Sc Al O3在压力下的结构变化分别进行了理论预测。预测结果与实验结果基本一致

    Abstract:

    Perovskite-type oxides are important in material sciences, physics and earth sciences. The ideal perovskite structure has an ABX 3 stoichiometry and belongs to the cubic space group Pm3m. However, there are several structural deviations from the ideal cubic structure, such as tetragonal I4/mcm, orthorhombic Pbnm and so on. Geometrically, the distorted structures could be described with several models, for example, the tolerance factor, octahedral tilting and global parameterization method (GPM). This paper reviews the geometric parameters of these models and discusses the relationship between the ideal and distorted structures. The structure of perovskite YbNiO 3 and the structural deviations of MgSiO 3 and ScAlO 3 under increasing hydrostatic pressures are theoretically predicted and compared with the available experimental data.

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秦善 王汝成.2004.钙钛矿(ABX3)型结构畸变的几何描述及其应用[J].地质学报,78(3):345-351.
QIN Shan ),WANG Rucheng ) ) Department of Geology, Peking University, Beijing, ) Department of Earth Sciences, State Key Laboratory of Mineral Deposit Research, Nanjing University, Nanjing,.2004. Geometric Descriptions of Distorted Structures of ABX3 Type Perovskite and Application in Structural Prediction[J]. Acta Geologica Sinica,78(3):345-351.

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  • 最后修改日期:2003-10-30