Materials Data on PWO5 by Materials Project

Abstract

PWO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–2.03 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–2.03 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 four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–31°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.