Materials Data on BaTiO3 by Materials Project
Abstract
BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19990
- 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:
- 1183480
- DOI:
- https://doi.org/10.17188/1183480
Citation Formats
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1183480.
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1183480
The Materials Project. 2020.
"Materials Data on BaTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1183480. https://www.osti.gov/servlets/purl/1183480. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1183480,
title = {Materials Data on BaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1183480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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