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 PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.03 Å. There are three 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 35°. There are a spread of Fe–O bond distances ranging from 1.82–2.44 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 two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Fe–O bond distances ranging from 1.88–2.07 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 a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P site, 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 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe 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 120 degrees geometry to one Mn and one P atom. In the fourth O site, O is bonded in a distorted 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 P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.22 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Fe atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn and one O atom. The O–O bond length is 2.03 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one O atom.