Materials Data on KAgC2(SN)2 by Materials Project

Abstract

KAg(CNS)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.23 Å. There are one shorter (3.39 Å) and one longer (3.45 Å) K–S bond lengths. Ag1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom.