Unknown crystal structure determination from X-ray powder diffraction data

被引：2

作者：

Shi, Y

Liang, JK

Liu, QL

Chen, XL

机构：

[1] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China

[2] Chinese Acad Sci, Ctr Condensed Matter Phys, Beijing 100080, Peoples R China

[3] Acad Sinica, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

SCIENCE IN CHINA SERIES A-MATHEMATICS PHYSICS ASTRONOMY | 1998年 / 41卷 / 02期

关键词：

X-ray powder diffraction; crystal structure; profile decomposition; Rietveld refinement;

D O I：

10.1007/BF02897445

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

The crystal structure of new compound Ba3BPO7 has been solved by X-ray powder diffraction technique. As a new structure type, the positions of barium, boron and phosphate atoms have been determined by single crystal direct method after profile decomposition from Ba3BPO7 X-ray powder diffraction patterns. The positions of oxygen atoms have been determined by the interpretation of their vibration spectra which indicate that in this crystal the boron and phosphorus atoms form BO3 and PO4 polyhedra. The structure has been refined by Rietveld technique based on the above model.

引用

页码：191 / 197

页数：7

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