The crystal structure of MoO₂(O₂)H₂O

Abstract

The crystal structure of MoO 2 (O 2 )H 2 O has been solved by analogy with the WO 2 (O 2 )H 2 O 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 P 2 1 / 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.