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

Materials Science and Engineering

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

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

Abstract

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