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The crystal structure of Na(NH4)Mo3O10·H2O

Published online by Cambridge University Press:  20 June 2017

Joel W. Reid ,
James A. Kaduk  and
Jeremy A. Olson
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 60616, Illinois
Jeremy A. Olson
Affiliation:
Canadian Isotope Innovations Corp., 232-111 Research Drive, Saskatoon, SK S7N 3R2, Canada
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.

Keywords

ammonium sodium trimolybdate hydratepowder diffractionstructure solutiondensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 32 , Issue 2 , June 2017 , pp. 140 - 147
Copyright
Copyright © International Centre for Diffraction Data 2017 

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