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Title: Materials Data on Cs3GaSe3 by Materials Project

Abstract

Cs3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.59–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.81 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542448
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; Cs3GaSe3; Cs-Ga-Se
OSTI Identifier:
1266531
DOI:
10.17188/1266531

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3GaSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266531.
Persson, Kristin, & Project, Materials. Materials Data on Cs3GaSe3 by Materials Project. United States. doi:10.17188/1266531.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3GaSe3 by Materials Project". United States. doi:10.17188/1266531. https://www.osti.gov/servlets/purl/1266531. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266531,
title = {Materials Data on Cs3GaSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.59–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.81 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom.},
doi = {10.17188/1266531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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