Materials Data on K3AgC4(SN)4 by Materials Project

Abstract

K3AgC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.43–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N3- and four S2- atoms. There are a spread of K–N bond distances ranging from 2.82–2.98 Å. There are a spread of K–S bond distances ranging from 3.36–3.68 Å. In the third K1+ site, 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 2.92–3.04 Å. There are one shorter (3.42 Å) and one longer (3.59 Å) K–S bond lengths. Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.63 Å. There are four 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 1.19 Å. The C–S bond length is 1.65 Å. In the third 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 fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C4+, and one S2- atom. The N–S bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Ag1+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ag1+, and one C4+ atom.