DOE OSTI2020
YFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.52 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Fe3+ atoms to form distorted OYFe3 trigonal pyramids that share corners with six equivalent OY3Fe tetrahedra, corners with six OYFe3 trigonal pyramids, and edges with three equivalent OY3Fe tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Fe3+ atoms to form OYFe3 trigonal pyramids that share corners with six equivalent OY3Fe tetrahedra, corners with six equivalent OYFe3 trigonal pyramids, and edges with three equivalent OY3Fe tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Fe3+ atom to form distorted OY3Fe tetrahedra that share corners with ten OY3Fe tetrahedra, corners with four equivalent OYFe3 trigonal pyramids, edges with three equivalent OY3Fe tetrahedra, and an edgeedge with one OYFe3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Fe3+ atom to form OY3Fe tetrahedra that share corners with ten OY3Fe tetrahedra, corners with two equivalent OYFe3 trigonal pyramids, edges with three equivalent OY3Fe tetrahedra, and edges with two equivalent OYFe3 trigonal pyramids.