Materials Data on TiCr3Te4 by Materials Project

Abstract

TiCr3Te4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ti–Te bond lengths are 2.85 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.83 Å) and four longer (2.85 Å) Cr–Te bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.81–2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ti2+ and five Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ti2+ and four Cr2+ atoms.