ABINITIO STRUCTURE DETERMINATION OF LISBWO6 BY X-RAY-POWDER DIFFRACTION
ABINITIO STRUCTURE DETERMINATION OF LISBWO6 BY X-RAY-POWDER DIFFRACTION
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DOI：
10.1016/0025-5408(88)90019-0
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发表时间：
1988-03-01
影响因子：
5.4
通讯作者：
FOURQUET, JL
中科院分区：
文献类型：
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作者：
LE BAIL, A;DUROY, H;FOURQUET, JL
根据X射线粉末衍射数据，确定了LiSbWO 6的晶体结构。晶胞为正交晶系（空间群Pbcn，Z= 4），晶胞参数a= 4.6664（1）A_（10），B= 17.4435（5）A_（10），c= 4.9941（2）A_（10）。锑和钨的初始位置参数获得直接方法应用于307反射，这是来自一个修改后的Rietveld分析工作，没有结构模型。使用Rietveld轮廓细化原则对结构进行细化;最终可靠性因子（%）为Rx = 2.1，R WP= 6.5。这种结构是由PbO 2-α通过三倍的B轴的PbO 2与一个完整的阳离子顺序，而不像铌铁矿结构是由三倍的a轴的PbO 2-α。
The crystal structure of LiSbWO 6 is solved from X-ray powder diffraction data. The cell is orthorhombic (space group Pbcn, Z= 4) with a= 4.6664 (1) A ̈, b= 17.4435 (5) A ̈, c= 4.9941 (2) A ̈. Initial positional parameters for antimony and tungsten were obtained from direct methods applied on 307 reflexions which were derived from a modified Rietveld analysis working without structural model. The structure was refined using Rietveld profile refinement principles; the final reliability factors (%) are R x= 2.1, R WP= 6.5. The structure derives from PbO 2-α by a tripling of the b axis of PbO 2 with a full cationic order, unlike the columbite structure which is related to PbO 2-α by a tripling of the a-axis.