Materials Data on Li4CoTeO6 by Materials Project

Abstract

Li4CoTeO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°.