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Title: Materials Data on BaNbO3 by Materials Project

Abstract

BaNbO3 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 NbO6 octahedra. All Ba–O bond lengths are 2.94 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-3020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaNbO3; Ba-Nb-O
OSTI Identifier:
1204615
DOI:
https://doi.org/10.17188/1204615

Citation Formats

The Materials Project. Materials Data on BaNbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204615.
The Materials Project. Materials Data on BaNbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1204615
The Materials Project. 2020. "Materials Data on BaNbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1204615. https://www.osti.gov/servlets/purl/1204615. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204615,
title = {Materials Data on BaNbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNbO3 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 NbO6 octahedra. All Ba–O bond lengths are 2.94 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.},
doi = {10.17188/1204615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}