The crystal structure of Na(NH4)Mo3O10·H2O

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 lat...

Full description

Saved in:
Bibliographic Details
Published inPowder diffraction Vol. 32; no. 2; pp. 140 - 147
Main Authors Reid, Joel W., Kaduk, James A., Olson, Jeremy A.
Format Journal Article
LanguageEnglish
Published New York, USA Cambridge University Press 01.06.2017
Subjects
Crystal structure
Crystallography
Data collection
Density functional theory
Enzymes
Innovations
Isotopes
Lattice parameters
Light diffraction
Molybdenum
New Diffraction Data
Orthorhombic lattice
Rietveld method
Software packages
Synthesis gas
Tempering
structure solution
ammonium sodium trimolybdate hydrate
density functional theory
powder diffraction
Online AccessGet full text

Cover

More Information
Summary: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.
ISSN:0885-7156
1945-7413
DOI:10.1017/S0885715617000380