Materials Data on CsZnAgC4(SN)4 by Materials Project

Abstract

CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 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 1.63 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 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.