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

Published online by Cambridge University Press:  07 February 2019

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


The crystal structure of MoO2(O2)(H2O)·H2O 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) Å, b = 3.83342(10) Å, c = 6.55760(18) Å, and β = 91.2114(27)° (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.

Technical Article
Copyright © International Centre for Diffraction Data 2019 

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