Materials Data on Tl2PO4 by Materials Project

Abstract

Tl2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.13 Å. In the second Tl2+ site, Tl2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.15 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom.