Materials Data on Ta6Co(CS2)3 by Materials Project

Abstract

Ta6Co(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CoS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Ta–C bond distances ranging from 2.22–2.24 Å. There are two shorter (2.51 Å) and one longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.22 Å) and two longer (2.24 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.53 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.34 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°.