Materials Data on Mn3Fe3(PO4)4 by Materials Project

Abstract

Mn3Fe3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.56 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with five PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mn–O bond distances ranging from 2.03–2.44 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with five PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.77 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two MnO5 square pyramids, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two MnO5 square pyramids, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO5 square pyramids and corners with three FeO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO5 square pyramids, corners with three FeO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom.