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Title: Materials Data on Ag2AsS2 by Materials Project

Abstract

Ag2AsS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.61–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.10 Å. In the seventh Ag1+ site, Ag1+ is bonded in amore » distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.92 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fourth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ag1+ and one As2+ atom. In the eighth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra.« less

Publication Date:
Other Number(s):
mp-1197575
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; Ag2AsS2; Ag-As-S
OSTI Identifier:
1685531
DOI:
https://doi.org/10.17188/1685531

Citation Formats

The Materials Project. Materials Data on Ag2AsS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685531.
The Materials Project. Materials Data on Ag2AsS2 by Materials Project. United States. doi:https://doi.org/10.17188/1685531
The Materials Project. 2020. "Materials Data on Ag2AsS2 by Materials Project". United States. doi:https://doi.org/10.17188/1685531. https://www.osti.gov/servlets/purl/1685531. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685531,
title = {Materials Data on Ag2AsS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2AsS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.61–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.10 Å. In the seventh Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.92 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fourth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ag1+ and one As2+ atom. In the eighth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra.},
doi = {10.17188/1685531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}