Materials Data on Ta6Ti(CS2)3 by Materials Project

Abstract

TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TiS6 octahedra, corners with three TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ 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 TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.56 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.