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Title: Materials Data on Cs2AgSbS4 by Materials Project

Abstract

Cs2AgSbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.20 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.99 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, onemore » Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one Sb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510710
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; Cs2AgSbS4; Ag-Cs-S-Sb
OSTI Identifier:
1263062
DOI:
10.17188/1263062

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2AgSbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263062.
Persson, Kristin, & Project, Materials. Materials Data on Cs2AgSbS4 by Materials Project. United States. doi:10.17188/1263062.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2AgSbS4 by Materials Project". United States. doi:10.17188/1263062. https://www.osti.gov/servlets/purl/1263062. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1263062,
title = {Materials Data on Cs2AgSbS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2AgSbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.20 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.99 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one Sb5+ atom.},
doi = {10.17188/1263062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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