Materials Data on CrP6(WO8)3 by Materials Project

Abstract

CrP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.99 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 a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.49–1.56 Å. 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 bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.