Materials Data on Li2CrTeO6 by Materials Project

Abstract

Li2CrTeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.94 Å) and three longer (1.98 Å) Cr–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom.