Materials Data on Li2Co3TeO8 by Materials Project

Abstract

Li2Co3TeO8 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 TeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three CoO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.88–2.02 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 TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.85–2.19 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 TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.18 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 TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.20 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ 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 Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Co+3.33+ atoms. 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 Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+3.33+, and one Te4+ atom.