Materials Data on YMnFeO5 by Materials Project

Abstract

YMnFeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms.