The crystal structure of MoO2(O2)H2O

被引：4
|
作者：
Reid, Joel W. [1 ]
Kaduk, James A. [2 ]
Matei, Lidia [3 ]
机构：
[1] Canadian Light Source, 44 Innovat Blvd, Saskatoon, SK S7N 2V3, Canada
[2] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA
[3] Canadian Isotope Innovat Corp, 232-111 Res Dr, Saskatoon, SK S7N 3R2, Canada
来源：
POWDER DIFFRACTION | 2018年 / 33卷 / 01期
基金：
加拿大自然科学与工程研究理事会; 加拿大健康研究院;
关键词：
molybdenum peroxide; powder diffraction; structure solution; density functional theory; MEDICAL ISOTOPE; RECYCLE;
D O I：
10.1017/S0885715618000118
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The crystal structure of MoO2(O-2)H2O has been solved by analogy with the WO2(O-2)H2O structure and refined with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded monoclinic lattice parameters of a = 12.0417(4) angstrom, b = 3.87003(14) angstrom , c = 7.38390(24) angstrom, and beta = 78.0843(11)degrees (Z = 4, space group P2(1)ln). The structure is composed of double zigzag molybdate chains running parallel to the b-axis. The Rietveld refined structure was compared with density functional theory (DFT) calculations performed with CRYSTAL14, and show strong agreement with the DFT optimized structure. (C) 2018 International Centre for Diffraction Data.
引用
收藏
页码：49 / 54
页数：6
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