CoFeBO4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Co(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1), one Co(1), and one B(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and one Co(1) atom to form a mixture of edge and corner-sharing OFe3Co tetrahedra.
CoFeBO4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Fe(1)-O(2) bond length is 2.05 Å. Both Fe(1)-O(3) bond lengths are 2.15 Å. There are two shorter (2.02 Å) and one longer (2.03 Å) Fe(1)-O(4) bond length. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Co(1)-O(3) bond length is 2.20 Å. The Co(1)-O(4) bond length is 2.09 Å. Both Co(1)-O(1) bond lengths are 2.04 Å. Both Co(1)-O(2) bond lengths are 2.21 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.41 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Co(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1), one Co(1), and one B(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and one Co(1) atom to form a mixture of edge and corner-sharing OFe3Co tetrahedra.