Materials Data on Mn2SnTe4 by Materials Project

Abstract

Mn2SnTe4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with two equivalent SnTe4 trigonal pyramids, edges with four MnTe6 octahedra, and edges with two equivalent SnTe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Te bond distances ranging from 2.68–2.92 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with eight MnTe6 octahedra, corners with four equivalent SnTe4 trigonal pyramids, edges with two equivalent MnTe6 octahedra, and an edgeedge with one SnTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Te bond distances ranging from 2.73–3.01 Å. Sn4+ is bonded to four Te2- atoms to form distorted SnTe4 trigonal pyramids that share corners with six MnTe6 octahedra and edges with three MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–77°. There are three shorter (2.90 Å) and one longer (3.04 Å) Sn–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded to three Mn2+ and one Sn4+ atom to form distorted corner-sharing TeMn3Sn tetrahedra. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.