Materials Data on TlPO3 by Materials Project

Abstract

TlPO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.31 Å. In the third 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 2.75–3.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, 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. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.