The crystal structure of MoO2(O2)(H2O)•H2O

被引：1
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 | 2019年 / 34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; MO-99;
D O I：
10.1017/S0885715619000095
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)(H2O)-H-center dot has been solved using parallel tempering with the FOX software package and refined using 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 = 17.3355(5) angstrom, b = 3.83342(10) angstrom, c = 6.55760(18) angstrom, and beta = 91.2114(27)degrees (Z = 4, space group I2/m). 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 shows comparable agreement with two DFT optimized structures of similar energy, which differ by the location of the molybdate coordinated water molecule. The true structure is likely a disordered combination of the two DFT optimized structures. (C) 2019 International Centre for Diffraction Data.
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收藏
页码：44 / 49
页数：6
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