U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(GaO3)2 by Materials Project
Abstract
Ba(GaO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ga atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the fifth O site, O is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1199346
- 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(GaO3)2; Ba-Ga-O; crystal structure
- OSTI Identifier:
- 1739422
- DOI:
- https://doi.org/10.17188/1739422
Citation Formats
Materials Data on Ba(GaO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739422.
Materials Data on Ba(GaO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1739422
2020.
"Materials Data on Ba(GaO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1739422. https://www.osti.gov/servlets/purl/1739422. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1739422,
title = {Materials Data on Ba(GaO3)2 by Materials Project},
abstractNote = {Ba(GaO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ga atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Ga atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ga atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ga atom.},
doi = {10.17188/1739422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}