Materials Data on Fe2PHO3F2 by Materials Project

Abstract

Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Fe2+ atoms.