U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Ga2SiO7 by Materials Project
Abstract
Ca2Ga2SiO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.03 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 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 two equivalent GaO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seven inequivalentmore »
- Publication Date:
- Other Number(s):
- mp-1227526
- 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; Ca-Ga-O-Si; Ca2Ga2SiO7; crystal structure
- OSTI Identifier:
- 1680408
- DOI:
- https://doi.org/10.17188/1680408
Citation Formats
Materials Data on Ca2Ga2SiO7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1680408.
Materials Data on Ca2Ga2SiO7 by Materials Project. United States. doi:https://doi.org/10.17188/1680408
2019.
"Materials Data on Ca2Ga2SiO7 by Materials Project". United States. doi:https://doi.org/10.17188/1680408. https://www.osti.gov/servlets/purl/1680408. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1680408,
title = {Materials Data on Ca2Ga2SiO7 by Materials Project},
abstractNote = {Ca2Ga2SiO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.03 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 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 two equivalent GaO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one Si4+ atom.},
doi = {10.17188/1680408},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}