Materials Data on Fe3Co2P6WO24 by Materials Project

Abstract

WFe3Co2P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) W–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one WO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.30 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. All Co–O bond lengths are 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 a cornercorner with one WO6 octahedra, corners with two CoO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with two CoO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.67+, one Co2+, and 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 3-coordinate geometry to one Fe+2.67+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.67+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.