The crystal structure of MoO2(O2)H2O. Issue 1 (14th February 2018)

• Record Type: Journal Article
• Authors: Reid, Joel W.; Kaduk, James A.; Matei, Lidia
• Is Part Of: Powder diffraction. Volume 33:Issue 1(2018)
• Page Start: 49
• Page End: 54
• Publication Date: 2018-02-14
• Subjects: molybdenum peroxide, -- powder diffraction, -- structure solution, -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715618000118
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : The crystal structure of MoO2 (O2 )H2 O has been solved by analogy with the WO2 (O2 )H2 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 21 / 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.