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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 Open the ORCID record for Joel W. Reid [Opens in a new window] ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window]  and
Peter E. R. Blanchard
Joel W. Reid*
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada
James A. Kaduk
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616, USA
Peter E. R. Blanchard
Affiliation:
Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada
*
a)Author to whom correspondence should be addressed. Electronic mail: joel.reid@lightsource.ca
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Abstract

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.

Keywords

trimethylarsine oxide dihydratepowder diffractionstructure solutiondensity functional theoryX-ray absorption spectroscopy
Type
Technical Article
Information
Powder Diffraction , Volume 35 , Issue 3 , September 2020 , pp. 190 - 196
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Copyright
Copyright © 2020 International Centre for Diffraction Data

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