Materials Data on Lu(FeO2)2 by Materials Project

Abstract

LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.27 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are one shorter (1.98 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form distorted OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra.