Materials Data on Fe2Ni(PO4)3 by Materials Project

Abstract

Fe2Ni(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Fe–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent FeO6 octahedra. All Ni–O bond lengths are 2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni3+, and one P5+ atom.