Materials Data on BaP2PbO7 by Materials Project

Abstract

BaPbP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.98 Å. There are two 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 1.53–1.63 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 1.53–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.