Materials Data on Na3Fe2P2O10F by Materials Project

Abstract

Na3Fe2P2O10F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. The Na–F bond length is 2.53 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. The Na–F bond length is 2.44 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O and one F atom. There are two shorter (2.37 Å) and two longer (2.44 Å) Na–O bond lengths. The Na–F bond length is 2.86 Å. Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share a cornercorner with one FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.73–2.10 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Na and one Fe atom. F is bonded in a 4-coordinate geometry to three Na and two equivalent Fe atoms.