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The crystal structure of MoO2(O2)H2O

Published online by Cambridge University Press:  14 February 2018

Joel W. Reid ,
James A. Kaduk  and
Lidia Matei
Joel W. Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK, Canada, S7N 2V3
James A. Kaduk
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois, 60616, USA
Lidia Matei
Affiliation:
Canadian Isotope Innovations Corp., 232-111 Research Drive, Saskatoon, SK, Canada, S7N 3R2
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of MoO2(O2)H2O has been solved by analogy with the WO2(O2)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) Å, b = 3.87003(14) Å, c = 7.38390(24) Å, and β = 78.0843(11)° (Z = 4, space group P21/n). 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.

Keywords

molybdenum peroxidepowder diffractionstructure solutiondensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 1 , March 2018 , pp. 49 - 54
Copyright
Copyright © International Centre for Diffraction Data 2018 

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