DOI: 10.17188/1675900
title: Materials Data on LuSc(FeO3)2 by Materials Project

description: LuSc(FeO3)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first 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 2.23–2.46 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 2.23–2.50 Å. In the third 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 2.25–2.45 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.17–2.51 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.17–2.35 Å. In the third Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.18–2.31 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the fifth O2- site, O2- is bonded to two Lu3+, one Sc3+, and one Fe3+ atom to form OLu2ScFe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with two OScFe3 trigonal pyramids, edges with three equivalent OLu2ScFe tetrahedra, and edges with two OLuFe3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, two Sc3+, and one Fe3+ atom to form OLuSc2Fe tetrahedra that share corners with ten OLuSc2Fe tetrahedra, corners with two OScFe3 trigonal pyramids, edges with three equivalent OLuSc2Fe tetrahedra, and edges with two OLuFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the eighth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the ninth O2- site, O2- is bonded to two Lu3+, one Sc3+, and one Fe3+ atom to form OLu2ScFe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with four OLuFe3 trigonal pyramids, edges with three equivalent OLu2ScFe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Lu3+, two Sc3+, and one Fe3+ atom to form distorted OLuSc2Fe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with four OLuFe3 trigonal pyramids, edges with three equivalent OLuSc2Fe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid.