Materials Data on Yb(FeO2)2 by Materials Project

Abstract

YbFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.32 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. The O–Fe bond length is 1.82 Å. In the fourth O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. All O–Yb bond lengths are 2.32 Å. The O–Fe bond length is 1.82 Å.