Materials Data on LiTlPHO3 by Materials Project

Abstract

LiTlPHO3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two LiTlPHO3 sheets oriented in the (1, 0, 0) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PHO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.06 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent LiO4 tetrahedra. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two equivalent Tl1+, and one P5+ atom.