Materials Data on Li2TeMoO6 by Materials Project

Abstract

Li2MoTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.41 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mo6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mo6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mo6+, and one Te4+ atom.