Materials Data on LuFeO3 by Materials Project

Abstract

LuFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.46 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with two equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and edges with two equivalent OLuFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form distorted OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with four equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and an edgeedge with one OLuFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six equivalent OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra.