U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTi4O9 by Materials Project
Abstract
BaTi4O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonalmore »
- Publication Date:
- Other Number(s):
- mp-3175
- 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-Ti; BaTi4O9; crystal structure
- OSTI Identifier:
- 1205882
- DOI:
- https://doi.org/10.17188/1205882
Citation Formats
Materials Data on BaTi4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205882.
Materials Data on BaTi4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1205882
2020.
"Materials Data on BaTi4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1205882. https://www.osti.gov/servlets/purl/1205882. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205882,
title = {Materials Data on BaTi4O9 by Materials Project},
abstractNote = {BaTi4O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.},
doi = {10.17188/1205882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}