Materials Data on Li2TeO3 by Materials Project

Abstract

Li2TeO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2TeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted edge-sharing OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Te4+ atom.