ScFe3O8 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Fe(1), and one Fe(2) atom.
ScFe3O8 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(2)O6 octahedra. Both Sc(1)-O(2) bond lengths are 2.11 Å. All Sc(1)-O(3) bond lengths are 2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The Fe(1)-O(1) bond length is 1.80 Å. The Fe(1)-O(2) bond length is 1.77 Å. Both Fe(1)-O(3) bond lengths are 1.87 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with two equivalent Sc(1)O6 octahedra. Both Fe(2)-O(1) bond lengths are 1.97 Å. All Fe(2)-O(3) bond lengths are 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Sc(1), one Fe(1), and one Fe(2) atom.