Materials Data on Li4Ti2Nb3Cr3O16 by Materials Project

Li4Ti2Nb3Cr3O16 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 TiO6 octahedra, corners with four CrO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second 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 1.80–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.80–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four NbO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 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 four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 2.01–2.11 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, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 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 TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.09 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 Cr+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with four OLiNbCr2 tetrahedra, edges with two equivalent OLiTiNbCr tetrahedra, and an edgeedge with one OLiNbCr2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Nb4+, and two equivalent Cr+2.67+ atoms to form distorted OLiNbCr2 trigonal pyramids that share corners with five OLiTiNbCr tetrahedra and edges with three OLiTiCr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb4+, and two equivalent Cr+2.67+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with six OLiTiCr2 tetrahedra and corners with three equivalent OLiNbCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb4+, and one Cr+2.67+ atom to form distorted corner-sharing OLiNb2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr+2.67+ atom to form distorted OLiTiNbCr tetrahedra that share corners with four OLiTiCr2 tetrahedra, edges with two OLiTiCr2 tetrahedra, and an edgeedge with one OLiNbCr2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eighth 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 ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Cr+2.67+ atom to form distorted OLiTiNbCr tetrahedra that share corners with three OLiTiNbCr tetrahedra, a cornercorner with one OLiNbCr2 trigonal pyramid, and an edgeedge with one OLiTiNbCr tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb4+, and one Cr+2.67+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb4+ atoms.