DOI: 10.17188/1300152
title: Materials Data on Li4Cr3Co5O16 by Materials Project

description: Li4Cr3Co5O16 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 four CrO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.91–2.02 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 1.77–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.76–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three CoO6 octahedra. 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 second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.90–1.97 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are five 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 CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.98–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.90–1.92 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 Cr6+, and two Co2+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, an edgeedge with one OLiCrCo2 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with four OLiCr2Co tetrahedra and corners with two equivalent OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with four OLiCr2Co tetrahedra and edges with two OLiCrCo2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCo3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms.