U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTi6O12 by Materials Project
Abstract
BaTi6O12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.22 Å) Ba–O bond lengths. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry tomore »
- Publication Date:
- Other Number(s):
- mp-757206
- 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; BaTi6O12; crystal structure
- OSTI Identifier:
- 1290738
- DOI:
- https://doi.org/10.17188/1290738
Citation Formats
Materials Data on BaTi6O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290738.
Materials Data on BaTi6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1290738
2020.
"Materials Data on BaTi6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1290738. https://www.osti.gov/servlets/purl/1290738. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290738,
title = {Materials Data on BaTi6O12 by Materials Project},
abstractNote = {BaTi6O12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.22 Å) Ba–O bond lengths. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.67+ atoms.},
doi = {10.17188/1290738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}