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Title: Materials Data on AgAsS2 by Materials Project

Abstract

AgAsS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.65–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.57 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the second As3+ site, As3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As3+ site, As3+more » is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms.« less

Publication Date:
Other Number(s):
mp-542609
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; AgAsS2; Ag-As-S
OSTI Identifier:
1266597
DOI:
10.17188/1266597

Citation Formats

The Materials Project. Materials Data on AgAsS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266597.
The Materials Project. Materials Data on AgAsS2 by Materials Project. United States. doi:10.17188/1266597.
The Materials Project. 2020. "Materials Data on AgAsS2 by Materials Project". United States. doi:10.17188/1266597. https://www.osti.gov/servlets/purl/1266597. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1266597,
title = {Materials Data on AgAsS2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgAsS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.65–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.57 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the second As3+ site, As3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms.},
doi = {10.17188/1266597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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