DOI: 10.17188/1293571
title: Materials Data on Li4Ti3Nb3Cr2O16 by Materials Project

description: Li4Ti3Nb3Cr2O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four NbO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. 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 CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.08–2.15 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.06–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr2+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Nb tetrahedra and edges with two equivalent OLiTiNbCr tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Nb4+ atom to form distorted corner-sharing OLiTi2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Nb4+ atoms to form distorted corner-sharing OLiTiNb2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiTiNbCr tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb4+, and one Cr2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLiTiNbCr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Cr2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb4+, and one Cr2+ atom.