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Title: Materials Data on As12S13 by Materials Project

Abstract

As(SAs)9As14S17 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one arsenic molecule, one As14S17 cluster, and one SAs cluster. In the As14S17 cluster, there are fourteen inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.19 Å. In the second As+2.17+ site, As+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the third As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) As–S bond lengths. In the fourth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.62 Å) As–S bond lengths. In the fifth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.39 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bondmore » distances ranging from 2.24–2.70 Å. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the tenth As+2.17+ site, As+2.17+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 2.45 Å. In the eleventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.36 Å. In the twelfth As+2.17+ site, As+2.17+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–2.97 Å. In the thirteenth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.37 Å. In the fourteenth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.43 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one S2- atom. The S–S bond length is 1.98 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one As+2.17+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.17+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the fourteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the SAs cluster, there are nine inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 3.05 Å. In the third As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.41 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.58 Å) As–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As+2.17+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.17+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.02 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684626
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; As12S13; As-S
OSTI Identifier:
1283937
DOI:
10.17188/1283937

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on As12S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283937.
Persson, Kristin, & Project, Materials. Materials Data on As12S13 by Materials Project. United States. doi:10.17188/1283937.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on As12S13 by Materials Project". United States. doi:10.17188/1283937. https://www.osti.gov/servlets/purl/1283937. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1283937,
title = {Materials Data on As12S13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {As(SAs)9As14S17 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one arsenic molecule, one As14S17 cluster, and one SAs cluster. In the As14S17 cluster, there are fourteen inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.19 Å. In the second As+2.17+ site, As+2.17+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the third As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) As–S bond lengths. In the fourth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.62 Å) As–S bond lengths. In the fifth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.39 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.70 Å. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the tenth As+2.17+ site, As+2.17+ is bonded in a distorted single-bond geometry to one S2- atom. The As–S bond length is 2.45 Å. In the eleventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.36 Å. In the twelfth As+2.17+ site, As+2.17+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–2.97 Å. In the thirteenth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.37 Å. In the fourteenth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.43 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As+2.17+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one S2- atom. The S–S bond length is 1.98 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.17+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one As+2.17+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.17+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.01 Å. In the fourteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.17+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the SAs cluster, there are nine inequivalent As+2.17+ sites. In the first As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 3.05 Å. In the third As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.41 Å) As–S bond lengths. In the sixth As+2.17+ site, As+2.17+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh As+2.17+ site, As+2.17+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the eighth As+2.17+ site, As+2.17+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) As–S bond lengths. In the ninth As+2.17+ site, As+2.17+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.58 Å) As–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As+2.17+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.17+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.02 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.17+ and one S2- atom. The S–S bond length is 2.06 Å. In the fifth S2- site, S2- is bonded in a water-like geometry to one As+2.17+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.17+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.17+ and one S2- atom.},
doi = {10.17188/1283937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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