Materials Data on Mn3Te2Se by Materials Project

Abstract

Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing MnTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Mn–Te bond lengths are 2.85 Å. Both Mn–Se bond lengths are 2.84 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing MnTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.85 Å) and two longer (2.95 Å) Mn–Te bond lengths. Both Mn–Se bond lengths are 2.69 Å. Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with two equivalent SeMn6 octahedra, corners with four equivalent TeMn6 octahedra, edges with five equivalent SeMn6 octahedra, and edges with seven equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Se2- is bonded to six Mn2+ atoms to form SeMn6 octahedra that share corners with two equivalent SeMn6 octahedra, corners with four equivalent TeMn6 octahedra, edges with two equivalent SeMn6 octahedra, and edges with ten equivalent TeMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.