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Title: Materials Data on Ca(GaO2)2 by Materials Project

Abstract

CaGa2O4 crystallizes in the orthorhombic Pnma 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 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form amore » mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-4959
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; Ca(GaO2)2; Ca-Ga-O
OSTI Identifier:
1208512
DOI:
https://doi.org/10.17188/1208512

Citation Formats

The Materials Project. Materials Data on Ca(GaO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208512.
The Materials Project. Materials Data on Ca(GaO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1208512
The Materials Project. 2020. "Materials Data on Ca(GaO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1208512. https://www.osti.gov/servlets/purl/1208512. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1208512,
title = {Materials Data on Ca(GaO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGa2O4 crystallizes in the orthorhombic Pnma 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 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.},
doi = {10.17188/1208512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}