U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTiO3 by Materials Project
Abstract
BaTiO3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve 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. There are a spread of Ba–O bond distances ranging from 2.81–3.00 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ti–O bond distances ranging from 1.83–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-5986
- 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:
- 1272706
- DOI:
- https://doi.org/10.17188/1272706
Citation Formats
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272706.
The Materials Project. Materials Data on BaTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1272706
The Materials Project. 2020.
"Materials Data on BaTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1272706. https://www.osti.gov/servlets/purl/1272706. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272706,
title = {Materials Data on BaTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiO3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve 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. There are a spread of Ba–O bond distances ranging from 2.81–3.00 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ti–O bond distances ranging from 1.83–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1272706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}