Materials Data on RbCdC3(SN)3 by Materials Project

Abstract

RbCdC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.36 Å. There are a spread of Rb–S bond distances ranging from 3.56–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.32 Å) and two longer (2.35 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to two equivalent N3- and four S2- atoms. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Cd–S bond lengths. 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 1.19 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 1.18 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom.