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A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7

Abstract:

The pyrochlore based bismuth stannate, Bi2Sn2O 7, is a material with important applications in catalysis and gas sensing. The thermodynamically stable α phase has 352 atoms in the unit cell and is one of the most complex oxide crystal structures to have been solved by powder diffraction. We have performed a full atomic relaxation and calculated the electronic structure, using gradient corrected density functional theory, with the resulting structure in very good agreement with the previous ex...

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Publication status:
Published

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Publisher copy:
10.1039/b606413b

Authors


Watson, GW More by this author
Atkinson, G More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Journal:
JOURNAL OF MATERIALS CHEMISTRY
Volume:
16
Issue:
34
Pages:
3452-3458
Publication date:
2006
DOI:
EISSN:
1364-5501
ISSN:
0959-9428
URN:
uuid:dbad77c6-1722-4ad2-b1cd-f70ad7260a74
Source identifiers:
40100
Local pid:
pubs:40100
Language:
English

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