U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaO6 by Materials Project
Abstract
BaO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom.
- Publication Date:
- Other Number(s):
- mp-1198787
- 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; BaO6; crystal structure
- OSTI Identifier:
- 1708318
- DOI:
- https://doi.org/10.17188/1708318
Citation Formats
Materials Data on BaO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708318.
Materials Data on BaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1708318
2020.
"Materials Data on BaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1708318. https://www.osti.gov/servlets/purl/1708318. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708318,
title = {Materials Data on BaO6 by Materials Project},
abstractNote = {BaO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom.},
doi = {10.17188/1708318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}