Materials Data on Fe2PO5 by Materials Project

Abstract

Fe2(PO4)O crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.08 Å) and four longer (2.09 Å) Fe–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom.