Materials Data on MnFe2(PO9)2 by Materials Project

Abstract

MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.81–2.45 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.