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Crystal structure and X-ray absorption spectroscopy of trimethylarsine oxide dihydrate, (CH3)3AsO⋅2H2O

Published online by Cambridge University Press:  13 July 2020

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, USA
Peter E. R. Blanchard
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada
a)Author to whom correspondence should be addressed. Electronic mail:


The crystal structure of trimethylarsine oxide dihydrate, (CH3)3AsO⋅2H2O, (TMAO dihydrate) 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 GSASII, yielded orthorhombic lattice parameters of a = 13.3937(4) Å, b = 9.53025(30) Å, and c = 11.5951(3) Å (Z = 8, space group Pbca). The Rietveld refined structure was compared with density functional theory calculations performed with VASP and shows reasonable agreement. Arsenic K-edge X-ray absorption spectroscopy analysis also revealed additional information on the electronic structure of the arsenic atom within the TMAO dihydrate structure.

Technical Article
Copyright © 2020 International Centre for Diffraction Data

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