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 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.