Materials Data on Cr4Te3Se by Materials Project

Abstract

Cr4Te3Se is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Cr–Te bond lengths are 2.84 Å. All Cr–Se bond lengths are 2.77 Å. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve CrTe3Se3 octahedra, edges with six equivalent CrTe6 octahedra, and faces with two CrTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.82 Å) and three longer (2.83 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.