Materials Data on Ti3Mn3(SbO8)2 by Materials Project

Abstract

Ti3Mn3(SbO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are three 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 SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent 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 1.91–2.06 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Sb4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti4+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sb4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Sb4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Mn4+, and one Sb4+ atom.