DOI: 10.17188/1305220
title: Materials Data on Li4Ti3Co3(SnO8)2 by Materials Project

description: Li4Ti3Co3(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 TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.95–2.08 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 1.82–2.06 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 1.83–1.96 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are three 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 SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the second Co+2.67+ site, Co+2.67+ 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 two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the third Co+2.67+ site, Co+2.67+ 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 two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–1.98 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 TiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.20 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 TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sn–O bond distances ranging from 2.03–2.15 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 Co+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with two equivalent OLiTi2Co tetrahedra, corners with three OLiTiCoSn trigonal pyramids, and edges with two OLiTiCoSn trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.67+ atom to form OLiTi2Co tetrahedra that share corners with two equivalent OLiTi2Sn tetrahedra and corners with four OLiTiCoSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with two equivalent OLiCo2Sn tetrahedra and corners with three equivalent OLiTiCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom to form distorted OLiTiCoSn trigonal pyramids that share corners with three OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, an edgeedge with one OLiTi2Sn tetrahedra, and an edgeedge with one OLiTiCoSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom to form distorted OLiTiCoSn trigonal pyramids that share corners with three OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, an edgeedge with one OLiTi2Sn tetrahedra, and an edgeedge with one OLiTiCoSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with four OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, and an edgeedge with one OLiCo2Sn tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co+2.67+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom.