DOI: 10.17188/1299420
title: Materials Data on Li4Ti2Cr3Co3O16 by Materials Project

description: Li4Ti2Cr3Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 1.80–1.94 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 CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ 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 CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.86–2.09 Å. In the second Cr+4.67+ site, Cr+4.67+ 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 CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the third Cr+4.67+ site, Cr+4.67+ 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 four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.87–2.08 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.91–2.00 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.91–2.00 Å. There are sixteen 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+4.67+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+4.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.67+, and one Co2+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Co2+ atoms to form OLiCrCo2 tetrahedra that share corners with six OLiTiCrCo tetrahedra and corners with three equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom to form distorted OLiTiCrCo tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and an edgeedge with one OLiTiCrCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom to form distorted OLiTiCrCo tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and an edgeedge with one OLiTiCrCo tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom to form distorted OLiTiCrCo tetrahedra that share corners with four OLiCrCo2 tetrahedra, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom to form distorted OLiTiCrCo tetrahedra that share corners with four OLiCrCo2 tetrahedra, edges with two OLiTiCo2 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Co2+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with five OLiCrCo2 tetrahedra and edges with three OLiTiCo2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co2+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra, edges with two OLiTiCrCo tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.67+, and one Co2+ atom.