Materials Data on Nb4Co(CS2)2 by Materials Project

Abstract

Nb4Co(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent CoS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are one shorter (2.21 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.53 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent CoS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.23 Å) and one longer (2.26 Å) Nb–C bond lengths. There are one shorter (2.53 Å) and two longer (2.58 Å) Nb–S bond lengths. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.31 Å) and four longer (2.33 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Co trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Co2+ atom to form distorted SNb3Co trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Co trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°.