ScFeO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent O(2) atoms to form distorted ScO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent Sc(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Sc(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OSc3Fe tetrahedra.
ScFeO3 crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent O(2) atoms to form distorted ScO6 octahedra that share corners with six equivalent Fe(1)O5 trigonal bipyramids and edges with six equivalent Sc(1)O6 octahedra. All Sc(1)-O(2) bond lengths are 2.17 Å. Fe(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form FeO5 trigonal bipyramids that share corners with six equivalent Sc(1)O6 octahedra and corners with six equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. Both Fe(1)-O(2) bond lengths are 2.01 Å. All Fe(1)-O(1) bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent Sc(1) and one Fe(1) atom to form a mixture of corner and edge-sharing OSc3Fe tetrahedra.