DOI: 10.17188/1743615
title: Materials Data on Ti3Mn5O16 by Materials Project

description: Ti3Mn5O16 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 MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are four 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 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 48–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 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 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate 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+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Mn4+ atoms. 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+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms.