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Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (Mg3Al2Si3O12) crystals at 30 K: six of one, half a dozen of the other

Abstract:

The possible occurrence of static/dynamic disorder at the Mg site in pyrope (Mg3Al2Si3O12), with or without anharmonic contribution to the thermal vibrations even at low temperatures, has been largely debated but conclusions were contrasting. Here a report is given on the experimental charge density distribution, ρEXP, of synthetic pyrope at T = 30 K, built through a Stewart multipolar expansion up to l = 5 and based on a very precise and accurate set of in-home measured single-crystal X-ray ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1107/s2052520617006102

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Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
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Publisher:
International Union of Crystallography Publisher's website
Journal:
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials Journal website
Volume:
73
Pages:
722-736
Publication date:
2017-07-25
Acceptance date:
2017-04-22
DOI:
ISSN:
2052-5206 and 2052-5192
Pmid:
28762982
Source identifiers:
713197
Language:
English
Keywords:
Pubs id:
pubs:713197
UUID:
uuid:10f179d1-49b9-40a3-b4c7-4f817a595dac
Local pid:
pubs:713197
Deposit date:
2017-11-13

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