Materials Data on TlPO3 by Materials Project

Abstract

TlPO3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.18 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom.