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Title: Materials Data on Ca3Ga4O9 by Materials Project

Abstract

Ca3Ga4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent GaO4 tetrahedra. There are two shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the fourth 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 2.44–2.88 Å. There are four 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 CaO6 pentagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.98 Å. In the second Ga3+ site, Ga3+ is bonded tomore » 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. 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 1.82–1.89 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 1.82–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two equivalent OCa3Ga tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OCa2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-29226
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; Ca3Ga4O9; Ca-Ga-O
OSTI Identifier:
1203598
DOI:
https://doi.org/10.17188/1203598

Citation Formats

The Materials Project. Materials Data on Ca3Ga4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203598.
The Materials Project. Materials Data on Ca3Ga4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1203598
The Materials Project. 2020. "Materials Data on Ca3Ga4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1203598. https://www.osti.gov/servlets/purl/1203598. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203598,
title = {Materials Data on Ca3Ga4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ga4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent GaO4 tetrahedra. There are two shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the fourth 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 2.44–2.88 Å. There are four 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 CaO6 pentagonal pyramids and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.98 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 1.84–1.93 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 1.82–1.89 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 1.82–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with six OCa2Ga2 tetrahedra and edges with two equivalent OCa3Ga tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OCa2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCa3Ga tetrahedra.},
doi = {10.17188/1203598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}