Journal article

Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7-xTex

Abstract:: Band structure calculations based on the KKR-CPA method have been undertaken on the Mo3Sb7-xTex and Re 3As7-xGex systems as well as neutron diffraction analysis on the polycrystalline Mo3Sb7 and Mo3Sb5.4Te1.6 compounds. Both results strongly suggest that the Te atoms are located only on the 12d crystallographic site, whereas the Ge atoms are located on the 16f site as previously experimentally underlined from neutron diffraction study. From an electronic point of view, this site preference in the Mo3Sb7-xTex samples is well-supported by total energy estimation and is presumably related to the reduction of the overall valence p states of Te with respect to those of the 12d Sb site. © 2008 American Chemical Society.

Publication status:: Published

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APA Style

Candolfi, C., Lenoir, B., Dauscher, A., Tobola, J., Clarke, S., & Smith, R. (2008). Neutron Diffraction and Ab initio Studies of Te Site Preference in Mo3Sb7-xTex. CHEMISTRY OF MATERIALS, 20(20), 6556–6561.

MLA Style

Candolfi, C., et al. “Neutron Diffraction and Ab Initio Studies of Te Site Preference in Mo3Sb7-XTex.” CHEMISTRY OF MATERIALS, vol. 20, no. 20, 2008, pp. 6556–61.

Chicago Style

Candolfi, C, B Lenoir, A Dauscher, J Tobola, S Clarke, and R Smith. 2008. “Neutron Diffraction and Ab Initio Studies of Te Site Preference in Mo3Sb7-XTex.” CHEMISTRY OF MATERIALS 20 (20): 6556–61.
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Publisher copy:: 10.1021/cm801560n

Authors

+ Candolfi, C More by this author

Role:: Author

+ Lenoir, B More by this author

Role:: Author

+ Dauscher, A More by this author

Role:: Author

+ Tobola, J More by this author

Role:: Author

+ Clarke, S More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Inorganic Chemistry
Role:: Author

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Journal:: CHEMISTRY OF MATERIALS More from this journal
Volume:: 20
Issue:: 20
Pages:: 6556-6561
Publication date:: 2008-10-28
DOI:: 10.1021/cm801560n
EISSN:: 1520-5002
ISSN:: 0897-4756

Language:: English
Pubs id:: pubs:40898
UUID:: uuid:85023138-8028-4e17-bef6-05f427774c97
Local pid:: pubs:40898
Source identifiers:: 40898
Deposit date:: 2012-12-19

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Copyright date:: 2008

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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