Materials Data on Mn2TeSO8 by Materials Project

Abstract

Mn2TeSO8 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.82–2.28 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Te–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn7+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn7+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn7+ atoms.