Materials Data on As8S9 by Materials Project

Abstract

(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.