Materials Data on Tl2PO3 by Materials Project

Abstract

Tl2PO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.61–3.11 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P4+ atom.