Materials Data on RePO5 by Materials Project

Abstract

RePO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent ReO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Re–O bond distances ranging from 1.84–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms.