DOI: 10.17188/1298901
title: Materials Data on Li10Ti11Cr9O40 by Materials Project

description: Li10Ti11Cr9O40 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.75–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.79–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.78–2.22 Å. There are five inequivalent Cr+2.89+ sites. In the first Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.23 Å. In the second Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.27 Å. In the third Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.24 Å. In the fourth Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.24 Å. In the fifth Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.22 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with two OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, and edges with two OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiTi2Cr tetrahedra and corners with three OLiTiCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with three OLiTi3 tetrahedra and corners with three OLiTiCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr tetrahedra that share corners with three OLiTiCr2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr tetrahedra that share corners with three OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, an edgeedge with one OLiTiCr2 tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Cr trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Cr tetrahedra. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, and edges with two OLiTiCr2 tetrahedra.