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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on As4S5 by Materials Project

As4S5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two As4S5 clusters. there are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. In the second As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.28 Å. In the third As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent As+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As8S9 by Materials Project

As4S5(SAs)4 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two tetraarsenic tetrasulfide molecules and two As4S5 clusters. In each As4S5 cluster, there are two inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the second As+2.25+ site, As+2.25+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent As+2.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As8S9 by Materials Project

(As)3(As4S5)2As11S13(SSAs)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of three arsenic molecules; one As11S13 cluster; one As4S5 cluster; and one SSAs ribbon oriented in the (1, 0, 0) direction. In the As11S13 cluster, there are eleven inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ 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. In the second As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) As–S bond lengths. In the third As+2.25+ site, As+2.25+ is bonded in a distorted water-like geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–3.01 Å. In the fourth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.36 Å. In the fifth As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. In the sixth As+2.25+ site, As+2.25+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the seventh As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.42 Å) As–S bond lengths. In the eighth As+2.25+ site, As+2.25+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.36 Å) and one longer (2.90 Å) As–S bond lengths. In the ninth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the tenth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.33 Å. In the eleventh As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.21 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two As+2.25+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 1.99 Å. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.25+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.01 Å. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.25+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.25+ atoms. In the As4S5 cluster, there are eight inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.44 Å. In the second As+2.25+ site, As+2.25+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.95 Å. In the third As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.42 Å) As–S bond lengths. In the fourth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.99 Å. In the fifth As+2.25+ site, As+2.25+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the sixth As+2.25+ site, As+2.25+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–2.70 Å. In the seventh As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.17 Å) and one longer (2.76 Å) As–S bond lengths. In the eighth As+2.25+ site, As+2.25+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.13–2.56 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three As+2.25+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three As+2.25+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a single-bond geometry to one As+2.25+ atom. In the seventh S2- site, S2- is bonded in a single-bond geometry to one As+2.25+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two As+2.25+ and one S2- atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.04 Å. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two As+2.25+ and one S2- atom. In the SSAs ribbon, there are two inequivalent As+2.25+ sites. In the first As+2.25+ site, As+2.25+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) As–S bond lengths. In the second As+2.25+ site, As+2.25+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.25+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.07 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.25+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

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.

36 MATERIALS SCIENCE↗