Materials Data on AgC2S2N3 by Materials Project

Abstract

AgC2N3S2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.44–2.97 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.67- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.67- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ and two equivalent N+1.67- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) N–N bond lengths. In the second N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ and two equivalent N+1.67- atoms. There are one shorter (3.10 Å) and one longer (3.20 Å) N–N bond lengths. In the third N+1.67- site, N+1.67- is bonded in a 6-coordinate geometry to four N+1.67- and two equivalent S2- atoms. There are one shorter (3.49 Å) and one longer (3.54 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+, one C4+, and two equivalent N+1.67- atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one C4+ atom.