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Title: Materials Data on CsGaO2 by Materials Project

Abstract

CsGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.88 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 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore » to four Cs1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1213401
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsGaO2; Cs-Ga-O
OSTI Identifier:
1748964
DOI:
https://doi.org/10.17188/1748964

Citation Formats

The Materials Project. Materials Data on CsGaO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748964.
The Materials Project. Materials Data on CsGaO2 by Materials Project. United States. doi:https://doi.org/10.17188/1748964
The Materials Project. 2020. "Materials Data on CsGaO2 by Materials Project". United States. doi:https://doi.org/10.17188/1748964. https://www.osti.gov/servlets/purl/1748964. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748964,
title = {Materials Data on CsGaO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.88 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 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Cs1+ and two Ga3+ atoms.},
doi = {10.17188/1748964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}