Materials Data on YbMnFeO5 by Materials Project
YbFeMnO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.48 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 are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. 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 49–55°. There are a spread of Fe–O bond distances ranging from 1.85–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom.