Materials Data on Li4TeO5 by Materials Project

Abstract

Li4TeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Te6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Te bond lengths are 2.37 Å. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. There are one shorter (1.83 Å) and one longer (2.40 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.28 Å) Li–O bond lengths. Te6+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.81 Å) and one longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ atoms.