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The crystal structure of Na(NH4)Mo3O10·H2O
- Source :
- Powder Diffraction. 32:140-147
- Publication Year :
- 2017
- Publisher :
- Cambridge University Press (CUP), 2017.
-
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.
- Subjects :
- Radiation
Materials science
Rietveld refinement
Lattice (group)
Crystal structure
010402 general chemistry
010403 inorganic & nuclear chemistry
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Crystallography
Beamline
General Materials Science
Density functional theory
Orthorhombic crystal system
Parallel tempering
Instrumentation
Powder diffraction
Subjects
Details
- ISSN :
- 19457413 and 08857156
- Volume :
- 32
- Database :
- OpenAIRE
- Journal :
- Powder Diffraction
- Accession number :
- edsair.doi...........21bcdaedd321f89553a0d9bf4f40f110