DOI: 10.17188/1304344
title: Materials Data on Ti3Mn3(SnO8)2 by Materials Project

description: Ti3Mn3(SnO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. 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 SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 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 TiO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sn–O bond distances ranging from 2.04–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn4+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Mn4+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and one Sn4+ atom.