Materials Data on BaTl(PO3)3 by Materials Project

Abstract

BaTlP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.20 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 1.50–1.63 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 1.50–1.66 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 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one 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 single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Tl1+, and one P5+ atom.