The crystal structure of MoO <sub>2</sub> (O <sub>2</sub> )(H <sub>2</sub> O)·H <sub>2</sub> O
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Abstract
The crystal structure of MoO 2 (O 2 )(H 2 O)·H 2 O 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 I 2/ 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.
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