Materials Data on LiCa2TeO6 by Materials Project

Abstract

LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.84 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom. In the second O site, O is bonded to one Li, two equivalent Ca, and one Te atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom.