Materials Data on NaP3PbO9 by Materials Project

Abstract

NaPbP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.88 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. 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 PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. 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 PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. 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 one Na1+, one Pb2+, 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 1-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom.