Materials Data on Cu2As9P3S9I2 by Materials Project

Abstract

Cu2As9P3S9I2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cu2As9P3S9I2 clusters. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one I1- atom. There are one shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. The Cu–I bond length is 2.65 Å. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to one S2- and one I1- atom. The Cu–S bond length is 2.36 Å. The Cu–I bond length is 2.62 Å. There are nine inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- and one I1- atom. The As–S bond length is 2.32 Å. The As–I bond length is 3.39 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the sixth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the seventh As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the eighth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the ninth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.14 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one As+0.33+ atom.