Materials Data on MnCr3Te4 by Materials Project

Abstract

Cr3MnTe4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 MnTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.82 Å) and four longer (2.84 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 CrTe6 octahedra, corners with six equivalent MnTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one CrTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.80–2.85 Å. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent MnTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.85 Å) and two longer (2.86 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Cr2+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Mn2+ atoms.