Materials Data on Cr3(TeSe)2 by Materials Project

Abstract

Cr3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form CrTe4Se2 octahedra that share corners with twelve equivalent CrTe3Se3 octahedra, edges with two equivalent CrTe4Se2 octahedra, and faces with two equivalent CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All Cr–Te bond lengths are 2.79 Å. Both Cr–Se bond lengths are 2.59 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CrTe3Se3 octahedra that share corners with six equivalent CrTe4Se2 octahedra, edges with six equivalent CrTe3Se3 octahedra, and a faceface with one CrTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. All Cr–Se bond lengths are 2.54 Å. Te2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. Se2- is bonded to four Cr+2.67+ atoms to form a mixture of corner and edge-sharing SeCr4 trigonal pyramids.