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Title: Materials Data on BaTiO3 by Materials Project

Abstract

BaTiO3 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 TiO6 octahedra. All Ba–O bond lengths are 2.85 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-2998
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; BaTiO3; Ba-O-Ti
OSTI Identifier:
1204413
DOI:
https://doi.org/10.17188/1204413

Citation Formats

The Materials Project. Materials Data on BaTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204413.
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1204413
The Materials Project. 2020. "Materials Data on BaTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1204413. https://www.osti.gov/servlets/purl/1204413. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204413,
title = {Materials Data on BaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiO3 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 TiO6 octahedra. All Ba–O bond lengths are 2.85 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1204413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}