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Title: Materials Data on CsGa3S5 by Materials Project

Abstract

CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. Inmore » the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-573145
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; CsGa3S5; Cs-Ga-S
OSTI Identifier:
1276474
DOI:
10.17188/1276474

Citation Formats

The Materials Project. Materials Data on CsGa3S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276474.
The Materials Project. Materials Data on CsGa3S5 by Materials Project. United States. doi:10.17188/1276474.
The Materials Project. 2020. "Materials Data on CsGa3S5 by Materials Project". United States. doi:10.17188/1276474. https://www.osti.gov/servlets/purl/1276474. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1276474,
title = {Materials Data on CsGa3S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGa3S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Ga3+ atoms.},
doi = {10.17188/1276474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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