Materials Data on P2WO8 by Materials Project

Abstract

WP2O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two WP2O8 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.72–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.