DOI: 10.17188/1299823
title: Materials Data on Li4Ti3Cr2Co3O16 by Materials Project

description: Li4Ti3Cr2Co3O16 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.94–2.06 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 1.79–2.06 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 1.80–1.97 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 CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.95–1.98 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 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 52°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.95–2.08 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 Cr+4.50+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+4.50+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, edges with two equivalent OLiTiCrCo tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+2.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with four OLiCrCo2 tetrahedra and edges with three OLiTi2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+2.33+ atom to form distorted OLiTi2Co tetrahedra that share corners with six OLiTi2Cr tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom to form distorted OLiTiCrCo tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, edges with two OLiTi2Cr tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+4.50+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCrCo2 tetrahedra and an edgeedge with one OLiTiCo2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with two equivalent OLiTiCo2 tetrahedra and corners with three OLiCrCo2 trigonal pyramids.