FeZnBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(8), 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 Zn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share  a cornercorner with one Zn(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. In the second Zn site, Zn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form ZnO6 octahedra that share  a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Zn(2) and one B(2) atom. In the third O site, O(3) is bonded to two equivalent Fe(1), one Zn(1), and one Zn(2) atom to form OZn2Fe2 tetrahedra that share  a cornercorner with one O(7)ZnFe2B tetrahedra, corners with two equivalent O(3)Zn2Fe2 tetrahedra, and corners with two equivalent O(6)Zn2FeB tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Zn(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one Zn(2), and one B(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), two equivalent Zn(1), and one B(2) atom to form distorted OZn2FeB tetrahedra that share corners with two equivalent O(3)Zn2Fe2 tetrahedra, corners with two equivalent O(6)Zn2FeB tetrahedra, and edges with two equivalent O(7)ZnFe2B tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Fe(2), one Zn(1), and one B(1) atom to form distorted OZnFe2B tetrahedra that share  a cornercorner with one O(3)Zn2Fe2 tetrahedra, corners with two equivalent O(7)ZnFe2B tetrahedra, and edges with two equivalent O(6)Zn2FeB tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Zn(2), and one B(2) atom.
FeZnBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), one O(8), 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 Zn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-62°. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(8) bond length is 2.00 Å. Both Fe(1)-O(3) bond lengths are 1.97 Å. Both Fe(1)-O(5) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Zn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Fe(2)-O(4) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 2.10 Å. Both Fe(2)-O(1) bond lengths are 2.04 Å. Both Fe(2)-O(7) bond lengths are 2.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3), one O(7), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share  a cornercorner with one Zn(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. The Zn(1)-O(3) bond length is 2.02 Å. The Zn(1)-O(7) bond length is 2.15 Å. Both Zn(1)-O(4) bond lengths are 2.12 Å. Both Zn(1)-O(6) bond lengths are 2.19 Å. In the second Zn site, Zn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form ZnO6 octahedra that share  a cornercorner with one Zn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. The Zn(2)-O(3) bond length is 2.02 Å. The Zn(2)-O(5) bond length is 2.20 Å. Both Zn(2)-O(2) bond lengths are 2.03 Å. Both Zn(2)-O(8) bond lengths are 2.25 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(8) atom. The B(2)-O(2) bond length is 1.36 Å. The B(2)-O(6) bond length is 1.41 Å. The B(2)-O(8) bond length is 1.40 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Zn(2) and one B(2) atom. In the third O site, O(3) is bonded to two equivalent Fe(1), one Zn(1), and one Zn(2) atom to form OZn2Fe2 tetrahedra that share  a cornercorner with one O(7)ZnFe2B tetrahedra, corners with two equivalent O(3)Zn2Fe2 tetrahedra, and corners with two equivalent O(6)Zn2FeB tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Zn(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one Zn(2), and one B(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), two equivalent Zn(1), and one B(2) atom to form distorted OZn2FeB tetrahedra that share corners with two equivalent O(3)Zn2Fe2 tetrahedra, corners with two equivalent O(6)Zn2FeB tetrahedra, and edges with two equivalent O(7)ZnFe2B tetrahedra. In the seventh O site, O(7) is bonded to two equivalent Fe(2), one Zn(1), and one B(1) atom to form distorted OZnFe2B tetrahedra that share  a cornercorner with one O(3)Zn2Fe2 tetrahedra, corners with two equivalent O(7)ZnFe2B tetrahedra, and edges with two equivalent O(6)Zn2FeB tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Zn(2), and one B(2) atom.