DOI: 10.17188/1301258
title: Materials Data on Li2Co3SnO8 by Materials Project

description: Li2Co3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 1.90–2.10 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 1.78–1.88 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent 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 Co–O bond distances ranging from 1.91–1.95 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent 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 Co–O bond distances ranging from 1.90–1.92 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.02–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Co+3.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCo3 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo2Sn tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with four OLiCo2Sn tetrahedra and corners with three equivalent OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Co+3.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiCo2Sn tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo2Sn tetrahedra, and an edgeedge with one OLiCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+3.33+, and one Sn4+ atom.