Materials Data on Mn4Te3Se by Materials Project

Abstract

Mn4Te3Se is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing MnTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Mn–Te bond lengths are 2.86 Å. All Mn–Se bond lengths are 2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with twelve MnTe3Se3 octahedra, edges with six equivalent MnTe6 octahedra, and faces with two MnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–Te bond lengths are 2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. Se2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.