DOI: 10.17188/1304444
title: Materials Data on Li4Ti3Cr3(SnO8)2 by Materials Project

description: Li4Ti3Cr3(SnO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.08 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 1.80–2.01 Å. In the third 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 equivalent TiO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 1.82–1.98 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 CrO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are three shorter (1.99 Å) and one longer (2.06 Å) Li–O bond lengths. There are two 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, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ 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 equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr+2.67+ site, Cr+2.67+ 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 TiO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 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 equivalent 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 equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are twelve 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+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Cr tetrahedra, edges with two equivalent OLiTiCrSn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with three OLiTi2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+2.67+ atom to form distorted OLiTi2Cr tetrahedra that share corners with six OLiTi2Sn tetrahedra and corners with three equivalent OLiTi2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom to form distorted OLiTiCrSn tetrahedra that share corners with four OLiTi2Sn tetrahedra, edges with two OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiTiCr2 tetrahedra and a cornercorner with one OLiTi2Cr trigonal pyramid.