Materials Data on Mn3(SiTe3)2 by Materials Project

Abstract

Mn3Si2Te6 is Spinel-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with three equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, edges with three equivalent MnTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.89 Å) and three longer (2.91 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent Te1- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Te bond lengths are 2.90 Å. Si is bonded to one Si and three equivalent Te1- atoms to form SiSiTe3 tetrahedra that share corners with nine MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 58–77°. The Si–Si bond length is 2.39 Å. All Si–Te bond lengths are 2.55 Å. Te1- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si atom.