DOI: 10.17188/1726709
title: Materials Data on Lu3MnFe3O10 by Materials Project

description: Lu3MnFe3O10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Lu–O bond lengths. In the second 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 three shorter (2.24 Å) and three longer (2.26 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are three shorter (2.24 Å) and three longer (2.25 Å) Lu–O bond lengths. Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.54 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are one shorter (1.99 Å) and four longer (2.01 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Mn2+ atom to form OLu3Mn tetrahedra that share corners with twelve OLu3Mn tetrahedra, a cornercorner with one OMnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with three equivalent OMnFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLu3Fe tetrahedra. In the eighth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra and edges with three equivalent OLu3Mn tetrahedra. In the ninth O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with four OLu3Mn tetrahedra, corners with six equivalent OMnFe3 trigonal pyramids, and edges with three equivalent OMn3Fe tetrahedra. In the tenth O2- site, O2- is bonded to three equivalent Mn2+ and one Fe3+ atom to form OMn3Fe tetrahedra that share corners with ten OLu3Mn tetrahedra and edges with three equivalent OMnFe3 trigonal pyramids.