ScFe2BO5 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-64°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(2), and one B(1) atom. In the third O site, O(2) is bonded to two equivalent Sc(1), one Fe(1), and one Fe(2) atom to form OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, and  an edgeedge with one O(4)Sc2Fe3 square pyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded to two equivalent Sc(1), one Fe(1), and two equivalent Fe(3) atoms to form OSc2Fe3 square pyramids that share corners with two equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, edges with three equivalent O(4)Sc2Fe3 square pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra.
ScFe2BO5 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-64°. The Sc(1)-O(1) bond length is 2.19 Å. The Sc(1)-O(5) bond length is 2.18 Å. Both Sc(1)-O(2) bond lengths are 2.07 Å. Both Sc(1)-O(4) bond lengths are 2.16 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.13 Å. Both Fe(1)-O(3) bond lengths are 2.23 Å. Both Fe(1)-O(5) bond lengths are 2.27 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Fe(2)-O(2) bond lengths are 2.08 Å. All Fe(2)-O(1) bond lengths are 2.24 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Both Fe(3)-O(3) bond lengths are 2.20 Å. All Fe(3)-O(4) bond lengths are 2.17 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.40 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(2), and one B(1) atom. In the third O site, O(2) is bonded to two equivalent Sc(1), one Fe(1), and one Fe(2) atom to form OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, and  an edgeedge with one O(4)Sc2Fe3 square pyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded to two equivalent Sc(1), one Fe(1), and two equivalent Fe(3) atoms to form OSc2Fe3 square pyramids that share corners with two equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, edges with three equivalent O(4)Sc2Fe3 square pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra.