Materials Data on TlPHO3 by Materials Project

Abstract

TlPHO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.28 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 1.52–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P4+, and one H1+ atom.