Materials Data on ScFeO3 by Materials Project

Abstract

ScFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two 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 2.17–2.37 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 three shorter (2.13 Å) and four longer (2.26 Å) Sc–O bond lengths. 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 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with two equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and edges with two equivalent OScFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form distorted OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with four equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent OSc3Fe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe 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 equivalent OSc3Fe tetrahedra, corners with six equivalent OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe tetrahedra.