U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba5(Ga3O7)2 by Materials Project
Abstract
Ba5(Ga3O7)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.21 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site,more »
- Publication Date:
- Other Number(s):
- mp-771208
- 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-Ga-O; Ba5(Ga3O7)2; crystal structure
- OSTI Identifier:
- 1300367
- DOI:
- https://doi.org/10.17188/1300367
Citation Formats
Materials Data on Ba5(Ga3O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300367.
Materials Data on Ba5(Ga3O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1300367
2020.
"Materials Data on Ba5(Ga3O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1300367. https://www.osti.gov/servlets/purl/1300367. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300367,
title = {Materials Data on Ba5(Ga3O7)2 by Materials Project},
abstractNote = {Ba5(Ga3O7)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.21 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa3Ga tetrahedra, a cornercorner with one OBa2Ga2 trigonal pyramid, and an edgeedge with one OBa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Ga3+ atoms to form distorted corner-sharing OBa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa2Ga2 trigonal pyramid and edges with two equivalent OBa3Ga tetrahedra.},
doi = {10.17188/1300367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}