Materials Data on LiTePO5 by Materials Project
LiPTeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one P5+, and one Te4+ atom.