DOI: 10.17188/1305471
title: Materials Data on Li4Cr3Co3(SnO8)2 by Materials Project

description: Li4Cr3Co3(SnO8)2 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 SnO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.80–1.96 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 1.82–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.92–2.11 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 SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 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 SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 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 SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.88–1.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 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 52–56°. There are a spread of Sn–O bond distances ranging from 2.04–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 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 52–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 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 Cr+4.67+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. 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 distorted 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 distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Co tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co2+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCo2Sn tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCrCo2 tetrahedra and an edgeedge with one OLiCrCoSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Sn4+ atom.