Materials Data on Mn2FeWO6 by Materials Project

Abstract

WMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.94 Å) and three longer (2.01 Å) W–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent WO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.16 Å) and three longer (2.34 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.39 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and edges with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are three shorter (2.06 Å) and three longer (2.22 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one W6+, two Mn2+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OMn2FeW trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one W6+, two Mn2+, and one Fe2+ atom.