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Title: Materials Data on AsS by Materials Project

Abstract

SAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two $l^{1}-arsanylsulfanylarsenic molecules, two arsenic molecules, two arsinothious acid (9ci) molecules, two As4S5 clusters, one As5S7 cluster, and one SAs cluster. In each As4S5 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the third As2+ site, As2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.38 Å) and one longer (2.85 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a bent 120more » degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one As2+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As5S7 cluster, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.41 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (2.35 Å) and one longer (2.98 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 1.99 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.01 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ and one S2- atom. The S–S bond length is 2.18 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. In the SAs cluster, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-684081
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; AsS; As-S
OSTI Identifier:
1283874
DOI:
10.17188/1283874

Citation Formats

The Materials Project. Materials Data on AsS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283874.
The Materials Project. Materials Data on AsS by Materials Project. United States. doi:10.17188/1283874.
The Materials Project. 2020. "Materials Data on AsS by Materials Project". United States. doi:10.17188/1283874. https://www.osti.gov/servlets/purl/1283874. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283874,
title = {Materials Data on AsS by Materials Project},
author = {The Materials Project},
abstractNote = {SAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two $l^{1}-arsanylsulfanylarsenic molecules, two arsenic molecules, two arsinothious acid (9ci) molecules, two As4S5 clusters, one As5S7 cluster, and one SAs cluster. In each As4S5 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the third As2+ site, As2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.38 Å) and one longer (2.85 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one As2+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As5S7 cluster, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.41 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (2.35 Å) and one longer (2.98 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 1.99 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.01 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ and one S2- atom. The S–S bond length is 2.18 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. In the SAs cluster, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom.},
doi = {10.17188/1283874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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