DOI: 10.17188/1305159
title: Materials Data on Ti3Nb2Cr3O16 by Materials Project

description: Ti3Nb2Cr3O16 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 NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.88–2.09 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 Nb5+, and one Cr+3.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Cr+3.33+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti4+ and one Cr+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Cr+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Cr+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Cr+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr+3.33+ atom.