Materials Data on C2S3I by Materials Project

Abstract

C2S3I crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two C2S3I sheets oriented in the (1, 0, 0) direction. there are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) C–S bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) C–S bond length. In the third C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.64–1.77 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.74 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C+3.50+ and one I1- atom. The S–I bond length is 4.04 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C+3.50+ and three I1- atoms. There are a spread of S–I bond distances ranging from 2.73–4.31 Å. In the third S2- site, S2- is bonded in an L-shaped geometry to two C+3.50+ and one I1- atom. The S–I bond length is 3.76 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one C+3.50+, one S2-, and one I1- atom. The S–S bond length is 2.11 Å. The S–I bond length is 3.56 Å. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C+3.50+ and one I1- atom. The S–I bond length is 4.25 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one C+3.50+, one S2-, and one I1- atom. The S–I bond length is 3.41 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two S2- and one I1- atom. The I–I bond length is 2.91 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six S2- and two I1- atoms. The I–I bond length is 3.96 Å.