Materials Data on As24S25 by Materials Project

Abstract

AsAs15S17(SAs)8 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one arsenic molecule; three SAs clusters; and one As15S17 ribbon oriented in the (1, 0, 0) direction. In one of the SAs clusters, there are two inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.37 Å) As–S bond lengths. In the third As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the As15S17 ribbon, there are fifteen inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the fourth As+2.08+ site, As+2.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–3.00 Å. In the fifth As+2.08+ site, As+2.08+ 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 sixth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the seventh As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.71 Å) As–S bond lengths. In the eighth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the ninth As+2.08+ site, As+2.08+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.38 Å) As–S bond lengths. In the tenth As+2.08+ site, As+2.08+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.81 Å. In the eleventh As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) As–S bond lengths. In the twelfth As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.54 Å) As–S bond lengths. In the thirteenth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fourteenth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) As–S bond lengths. In the fifteenth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.29 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.08+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.08+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the eleventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.08+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom.