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Title: Materials Data on CsAg2AsS3 by Materials Project

Abstract

CsAg2AsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.99 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.46 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) Ag–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Ag1+, and one As3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866615
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; CsAg2AsS3; Ag-As-Cs-S
OSTI Identifier:
1311606
DOI:
https://doi.org/10.17188/1311606

Citation Formats

The Materials Project. Materials Data on CsAg2AsS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311606.
The Materials Project. Materials Data on CsAg2AsS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311606
The Materials Project. 2020. "Materials Data on CsAg2AsS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311606. https://www.osti.gov/servlets/purl/1311606. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1311606,
title = {Materials Data on CsAg2AsS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAg2AsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.99 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.46 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) Ag–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Ag1+, and one As3+ atom.},
doi = {10.17188/1311606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}