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Title: Materials Data on Cs3GaAs2 by Materials Project

Abstract

Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+more » site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541678
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; Cs3GaAs2; As-Cs-Ga
OSTI Identifier:
1265215
DOI:
https://doi.org/10.17188/1265215

Citation Formats

The Materials Project. Materials Data on Cs3GaAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265215.
The Materials Project. Materials Data on Cs3GaAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1265215
The Materials Project. 2020. "Materials Data on Cs3GaAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1265215. https://www.osti.gov/servlets/purl/1265215. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1265215,
title = {Materials Data on Cs3GaAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.},
doi = {10.17188/1265215},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}