U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2GaSi2O7 by Materials Project
Abstract
Ca2GaSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. Ga2+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214106
- 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; Ca2GaSi2O7; Ca-Ga-O-Si
- OSTI Identifier:
- 1663035
- DOI:
- https://doi.org/10.17188/1663035
Citation Formats
The Materials Project. Materials Data on Ca2GaSi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663035.
The Materials Project. Materials Data on Ca2GaSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1663035
The Materials Project. 2020.
"Materials Data on Ca2GaSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1663035. https://www.osti.gov/servlets/purl/1663035. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663035,
title = {Materials Data on Ca2GaSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2GaSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.74 Å. Ga2+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.},
doi = {10.17188/1663035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}