Materials Data on CsNiC3(SN)3 by Materials Project

Abstract

CsNiC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.51 Å. There are a spread of Cs–S bond distances ranging from 3.57–3.84 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to two equivalent N3- and four S2- atoms. Both Ni–N bond lengths are 1.97 Å. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Ni–N bond lengths. Both Ni–S bond lengths are 2.53 Å. There are three 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 1.19 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 1.64 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 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ni2+, and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Ni2+, one C4+, and one S2- atom. The N–S bond length is 3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ni2+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Ni2+, and one C4+ atom.