Materials Data on Li2Co3TeO8 by Materials Project

Abstract

Li2Co3TeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.21 Å) and two longer (2.28 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.24 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 edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.15 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 six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 2.10–2.13 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 six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2Co2Te square pyramids. 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 rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Co+3.33+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with five equivalent OLi2Co2Te square pyramids and edges with four equivalent OLi2Co3 square pyramids.