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Title: Materials Data on CsGaSe3 by Materials Project

Abstract

CsGaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Ga3+ is bonded to four Se+1.33- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ga3+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1262874
Report Number(s):
mp-510283
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsGaSe3; Cs-Ga-Se

Citation Formats

The Materials Project. Materials Data on CsGaSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262874.
The Materials Project. Materials Data on CsGaSe3 by Materials Project. United States. https://doi.org/10.17188/1262874
The Materials Project. 2020. "Materials Data on CsGaSe3 by Materials Project". United States. https://doi.org/10.17188/1262874. https://www.osti.gov/servlets/purl/1262874.
@article{osti_1262874,
title = {Materials Data on CsGaSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Ga3+ is bonded to four Se+1.33- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ga3+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.},
doi = {10.17188/1262874},
url = {https://www.osti.gov/biblio/1262874}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}