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The crystal structure of MoO2(O2)H2O

Published online by Cambridge University Press:  14 February 2018

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: joel.reid@lightsource.ca

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.

Type
New Diffraction Data
Copyright
Copyright © International Centre for Diffraction Data 2018 

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