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Title: Materials Data on Ag3AsS3 by Materials Project

Abstract

Ag3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.71 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one As3+ and two equivalent S2- atoms. The Ag–As bond length is 2.56 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Ag–S bond lengths. As3+ is bonded in a distorted T-shaped geometry to one Ag1+ and two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one S2-more » atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent As3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1183025
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; Ag3AsS3; Ag-As-S
OSTI Identifier:
1688880
DOI:
https://doi.org/10.17188/1688880

Citation Formats

The Materials Project. Materials Data on Ag3AsS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688880.
The Materials Project. Materials Data on Ag3AsS3 by Materials Project. United States. doi:https://doi.org/10.17188/1688880
The Materials Project. 2019. "Materials Data on Ag3AsS3 by Materials Project". United States. doi:https://doi.org/10.17188/1688880. https://www.osti.gov/servlets/purl/1688880. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1688880,
title = {Materials Data on Ag3AsS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.71 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one As3+ and two equivalent S2- atoms. The Ag–As bond length is 2.56 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Ag–S bond lengths. As3+ is bonded in a distorted T-shaped geometry to one Ag1+ and two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent As3+ atoms.},
doi = {10.17188/1688880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}