DOI: 10.17188/1301310
title: Materials Data on Mn3Sn3(TeO8)2 by Materials Project

description: Mn3Sn3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–O bond distances ranging from 2.02–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.95–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Te–O bond distances ranging from 1.95–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one Te4+ atom.