Title: Materials Data on BaVO3 by Materials Project

Abstract

BaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ba–O bond lengths are 2.82 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

Publication Date:
Other Number(s):
mp-1017465
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ba-O-V; BaVO3; crystal structure
OSTI Identifier:
1349744
DOI:
https://doi.org/10.17188/1349744

Citation Formats

Materials Data on BaVO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1349744.
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Materials Data on BaVO3 by Materials Project. United States. doi:https://doi.org/10.17188/1349744
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2020. "Materials Data on BaVO3 by Materials Project". United States. doi:https://doi.org/10.17188/1349744. https://www.osti.gov/servlets/purl/1349744. Pub date:Tue Jul 14 20:00:00 EDT 2020
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@article{osti_1349744,
title = {Materials Data on BaVO3 by Materials Project},
abstractNote = {BaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ba–O bond lengths are 2.82 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent V4+ atoms.},
doi = {10.17188/1349744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1349744
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