The crystal structure of Na(NH 4 )Mo 3 O 10 ·H 2 O
The crystal structure of Na(NH 4 )Mo 3 O 10 ·H 2 O 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 orthorho...
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| Veröffentlicht in: | Powder diffraction 2017-06, Vol.32 (2), p.140-147 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | The crystal structure of Na(NH
4
)Mo
3
O
10
·H
2
O 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. |
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| ISSN: | 0885-7156 1945-7413 |
| DOI: | 10.1017/S0885715617000380 |