Materials Data on P2PbO9 by Materials Project

Abstract

(PbP2O8)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two PbP2O8 sheets oriented in the (0, 0, 1) direction. In each PbP2O8 sheet, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom.