Role of anion site disorder in the near zero thermal expansion of tantalum oxyfluoride

Cody R. Morelock; Benjamin K. Greve; Mehmet Cetinkol; Karena W. Chapman; Peter J. Chupas; Angus P. Wilkinson

doi:10.1021/cm400536n

Role of anion site disorder in the near zero thermal expansion of tantalum oxyfluoride

Cody R. Morelock
, Benjamin K. Greve
, Mehmet Cetinkol
, Karena W. Chapman
, Peter J. Chupas
, Angus P. Wilkinson

Chemistry

Georgia Institute of Technology
United States Department of Energy

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Abstract

Materials with the cubic ReO₃-type structure are, in principle, excellent candidates for negative thermal expansion (NTE). However, many such materials, including TaO₂F, do not display NTE. It is proposed that local distortions away from the ideal structure, associated with the need to accommodate the different bonding requirements of the disordered O/F, contribute to the occurrence of near zero thermal expansion rather than NTE. The local structure of TaO₂F is poorly described by an ideal cubic ReO ₃-type model with O and F randomly distributed over the available anion sites. A supercell model featuring -Ta-O-Ta-O-Ta-F- chains along âŸ̈1 0 0âŸ

Original language	English
Pages (from-to)	1900-1904
Number of pages	5
Journal	Chemistry of Materials
Volume	25
Issue number	9
DOIs	https://doi.org/10.1021/cm400536n
State	Published - May 14 2013

Keywords

anion site disorder
near zero thermal expansion
pair distribution functions
tantalum oxyfluoride

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10.1021/cm400536n

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title = "Role of anion site disorder in the near zero thermal expansion of tantalum oxyfluoride",

abstract = "Materials with the cubic ReO3-type structure are, in principle, excellent candidates for negative thermal expansion (NTE). However, many such materials, including TaO2F, do not display NTE. It is proposed that local distortions away from the ideal structure, associated with the need to accommodate the different bonding requirements of the disordered O/F, contribute to the occurrence of near zero thermal expansion rather than NTE. The local structure of TaO2F is poorly described by an ideal cubic ReO 3-type model with O and F randomly distributed over the available anion sites. A supercell model featuring -Ta-O-Ta-O-Ta-F- chains along {\^a}{\"Ÿ}1 0 0{\^a}Ÿ",

keywords = "anion site disorder, near zero thermal expansion, pair distribution functions, tantalum oxyfluoride",

author = "Morelock, \{Cody R.\} and Greve, \{Benjamin K.\} and Mehmet Cetinkol and Chapman, \{Karena W.\} and Chupas, \{Peter J.\} and Wilkinson, \{Angus P.\}",

year = "2013",

month = may,

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doi = "10.1021/cm400536n",

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T1 - Role of anion site disorder in the near zero thermal expansion of tantalum oxyfluoride

AU - Morelock, Cody R.

AU - Greve, Benjamin K.

AU - Cetinkol, Mehmet

AU - Chapman, Karena W.

AU - Chupas, Peter J.

AU - Wilkinson, Angus P.

PY - 2013/5/14

Y1 - 2013/5/14

N2 - Materials with the cubic ReO3-type structure are, in principle, excellent candidates for negative thermal expansion (NTE). However, many such materials, including TaO2F, do not display NTE. It is proposed that local distortions away from the ideal structure, associated with the need to accommodate the different bonding requirements of the disordered O/F, contribute to the occurrence of near zero thermal expansion rather than NTE. The local structure of TaO2F is poorly described by an ideal cubic ReO 3-type model with O and F randomly distributed over the available anion sites. A supercell model featuring -Ta-O-Ta-O-Ta-F- chains along âŸ̈1 0 0âŸ

AB - Materials with the cubic ReO3-type structure are, in principle, excellent candidates for negative thermal expansion (NTE). However, many such materials, including TaO2F, do not display NTE. It is proposed that local distortions away from the ideal structure, associated with the need to accommodate the different bonding requirements of the disordered O/F, contribute to the occurrence of near zero thermal expansion rather than NTE. The local structure of TaO2F is poorly described by an ideal cubic ReO 3-type model with O and F randomly distributed over the available anion sites. A supercell model featuring -Ta-O-Ta-O-Ta-F- chains along âŸ̈1 0 0âŸ

KW - anion site disorder

KW - near zero thermal expansion

KW - pair distribution functions

KW - tantalum oxyfluoride

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DO - 10.1021/cm400536n

M3 - Article

AN - SCOPUS:84877734411

SN - 0897-4756

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SP - 1900

EP - 1904

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 9

ER -

Role of anion site disorder in the near zero thermal expansion of tantalum oxyfluoride

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Keywords

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