Materials Data on Re2P2O11 by Materials Project

Abstract

Re2P2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Re–O bond distances ranging from 1.71–2.07 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Re–O bond distances ranging from 1.71–2.10 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 ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom.