Materials Data on BaGa2(SiO4)2 by Materials Project
Abstract
BaGa2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6759
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaGa2(SiO4)2; Ba-Ga-O-Si
- OSTI Identifier:
- 1282880
- DOI:
- https://doi.org/10.17188/1282880
Citation Formats
The Materials Project. Materials Data on BaGa2(SiO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282880.
The Materials Project. Materials Data on BaGa2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282880
The Materials Project. 2020.
"Materials Data on BaGa2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282880. https://www.osti.gov/servlets/purl/1282880. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282880,
title = {Materials Data on BaGa2(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGa2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom.},
doi = {10.17188/1282880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}