DOI: 10.17188/1300893
title: Materials Data on Li4Cr5Co3O16 by Materials Project

description: Li4Cr5Co3O16 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 five CoO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 1.77–1.99 Å. In the third 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 1.79–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent Cr+4.20+ sites. In the first Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.89–1.98 Å. In the second Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, 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 Cr–O bond distances ranging from 2.01–2.14 Å. In the third Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.88–1.98 Å. In the fourth Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fifth Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. There are three 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, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.90–2.13 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, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the third 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, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with five OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCrCo2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Cr+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with two equivalent OLiCr3 tetrahedra, corners with five OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCr2Co tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr2Co trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Co trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Co trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Cr+4.20+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with five OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCr2Co tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with four OLiCrCo2 tetrahedra, corners with two OLiCr2Co trigonal pyramids, and edges with two OLiCr2Co tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom.