Materials Data on Nb6V2(CS2)3 by Materials Project

Nb6V2(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three NbC3S3 octahedra, corners with three equivalent VS6 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.22 Å) and one longer (2.23 Å) Nb–C bond lengths. There are a spread of Nb–S bond distances ranging from 2.61–2.63 Å. In the second Nb3+ site, Nb3+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three NbC3S3 octahedra, corners with six equivalent VS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–C bond lengths. All Nb–S bond lengths are 2.56 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with three equivalent VS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of V–S bond distances ranging from 2.38–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form edge-sharing CNb6 octahedra. In the second C4- site, C4- is bonded to six Nb3+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb3+ and two equivalent V3+ atoms.