Materials Data on Cr2FeTe4 by Materials Project

Abstract

FeCr2Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–Te bond distances ranging from 2.71–2.80 Å. Fe2+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent FeTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.73 Å) and four longer (2.75 Å) Fe–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe2+ atom.