Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis

Dilpuneet S. Aidhy; Juan C. Nino; Susan B. Sinnott; Eric D. Wachsman; Simon R. Phillpotw

doi:10.1111/j.1551-2916.2008.02463.x

Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis

Dilpuneet S. Aidhy
, Juan C. Nino
, Susan B. Sinnott
, Eric D. Wachsman
, Simon R. Phillpotw

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

54 Scopus citations

Abstract

A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic δ-Bi ₂O ₃. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the <110> and <111> directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.

Original language	English (US)
Pages (from-to)	2349-2356
Number of pages	8
Journal	Journal of the American Ceramic Society
Volume	91
Issue number	7
DOIs	https://doi.org/10.1111/j.1551-2916.2008.02463.x
State	Published - Jul 2008

All Science Journal Classification (ASJC) codes

Ceramics and Composites
Materials Chemistry

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10.1111/j.1551-2916.2008.02463.x

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title = "Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis",

abstract = "A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic δ-Bi 2O 3. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the <110> and <111> directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.",

author = "Aidhy, \{Dilpuneet S.\} and Nino, \{Juan C.\} and Sinnott, \{Susan B.\} and Wachsman, \{Eric D.\} and Phillpotw, \{Simon R.\}",

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language = "English (US)",

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AU - Aidhy, Dilpuneet S.

AU - Nino, Juan C.

AU - Sinnott, Susan B.

AU - Wachsman, Eric D.

AU - Phillpotw, Simon R.

PY - 2008/7

Y1 - 2008/7

N2 - A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic δ-Bi 2O 3. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the <110> and <111> directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.

AB - A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic δ-Bi 2O 3. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the <110> and <111> directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.

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JF - Journal of the American Ceramic Society

IS - 7

ER -

Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis

Abstract

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