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Title: Materials Data on CaGa4O7 by Materials Project

Abstract

CaGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with ten GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.36 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 five GaO4 tetrahedra and corners with three equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO4 tetrahedra and corners with two equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and twomore » equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17914
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; CaGa4O7; Ca-Ga-O
OSTI Identifier:
1192773
DOI:
https://doi.org/10.17188/1192773

Citation Formats

The Materials Project. Materials Data on CaGa4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192773.
The Materials Project. Materials Data on CaGa4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192773
The Materials Project. 2020. "Materials Data on CaGa4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192773. https://www.osti.gov/servlets/purl/1192773. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192773,
title = {Materials Data on CaGa4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with ten GaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.36 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 five GaO4 tetrahedra and corners with three equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO4 tetrahedra and corners with two equivalent CaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.},
doi = {10.17188/1192773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}