ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(6)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Zn(3)O6 octahedra,  an edgeedge with one Zn(5)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Zn(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Zn(1)O4 tetrahedra,  a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Zn(5)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(6) and three equivalent O(11) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Zn(5)O6 octahedra, and corners with six equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(9) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Zn(5)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Zn site, Zn(2) is bonded to one O(2) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the third Zn site, Zn(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. In the fourth Zn site, Zn(4) is bonded to one O(5) and three equivalent O(7) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the fifth Zn site, Zn(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form ZnO6 octahedra that share corners with three equivalent Fe(6)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. In the sixth Zn site, Zn(6) is bonded to one O(12) and three equivalent O(8) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(1), one Zn(1), and one Zn(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(1) and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Zn(2), and one Zn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), two equivalent Fe(1), and one Zn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(2) and one Zn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Fe(6) and three equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded to one Fe(3), two equivalent Fe(5), and one Zn(4) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Fe(3), two equivalent Fe(2), and one Zn(6) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to three equivalent Fe(5) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4) and three equivalent Fe(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(6), two equivalent Fe(5), and one Zn(5) atom. In the twelfth O site, O(12) is bonded to three equivalent Fe(5) and one Zn(6) atom to form distorted corner-sharing OZnFe3 trigonal pyramids.
ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(6)O4 tetrahedra,  a cornercorner with one Zn(2)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra,  an edgeedge with one Zn(3)O6 octahedra,  an edgeedge with one Zn(5)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(6) bond length is 2.11 Å. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(4) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one Zn(4)O4 tetrahedra, corners with two equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Zn(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The Fe(2)-O(10) bond length is 2.12 Å. The Fe(2)-O(5) bond length is 2.06 Å. Both Fe(2)-O(3) bond lengths are 2.02 Å. Both Fe(2)-O(8) bond lengths are 2.07 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. All Fe(3)-O(7) bond lengths are 2.08 Å. All Fe(3)-O(8) bond lengths are 2.03 Å. In the fourth Fe site, Fe(4) is bonded to one O(10) and three equivalent O(4) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Fe(4)-O(10) bond length is 1.97 Å. All Fe(4)-O(4) bond lengths are 1.95 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Zn(1)O4 tetrahedra,  a cornercorner with one Zn(6)O4 tetrahedra, corners with two equivalent Fe(6)O4 tetrahedra, corners with two equivalent Zn(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Zn(5)O6 octahedra, and edges with four equivalent Fe(5)O6 octahedra. The Fe(5)-O(12) bond length is 2.05 Å. The Fe(5)-O(9) bond length is 2.06 Å. Both Fe(5)-O(11) bond lengths are 2.08 Å. Both Fe(5)-O(7) bond lengths are 2.04 Å. In the sixth Fe site, Fe(6) is bonded to one O(6) and three equivalent O(11) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Zn(5)O6 octahedra, and corners with six equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Fe(6)-O(6) bond length is 1.97 Å. All Fe(6)-O(11) bond lengths are 1.94 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(9) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(5)O6 octahedra, corners with three equivalent Zn(5)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Zn(1)-O(9) bond length is 2.04 Å. All Zn(1)-O(1) bond lengths are 1.99 Å. In the second Zn site, Zn(2) is bonded to one O(2) and three equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Zn(3)O6 octahedra, and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Zn(2)-O(2) bond length is 2.03 Å. All Zn(2)-O(3) bond lengths are 1.99 Å. In the third Zn site, Zn(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Fe(4)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. All Zn(3)-O(3) bond lengths are 2.11 Å. All Zn(3)-O(4) bond lengths are 2.14 Å. In the fourth Zn site, Zn(4) is bonded to one O(5) and three equivalent O(7) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with six equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Zn(4)-O(5) bond length is 1.98 Å. All Zn(4)-O(7) bond lengths are 2.02 Å. In the fifth Zn site, Zn(5) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form ZnO6 octahedra that share corners with three equivalent Fe(6)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. All Zn(5)-O(1) bond lengths are 2.11 Å. All Zn(5)-O(11) bond lengths are 2.15 Å. In the sixth Zn site, Zn(6) is bonded to one O(12) and three equivalent O(8) atoms to form ZnO4 tetrahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Zn(6)-O(12) bond length is 2.06 Å. All Zn(6)-O(8) bond lengths are 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(1), one Zn(1), and one Zn(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(1) and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Fe(2), one Zn(2), and one Zn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(4), two equivalent Fe(1), and one Zn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe(2) and one Zn(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Fe(6) and three equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded to one Fe(3), two equivalent Fe(5), and one Zn(4) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Fe(3), two equivalent Fe(2), and one Zn(6) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to three equivalent Fe(5) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4) and three equivalent Fe(2) atoms. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Fe(6), two equivalent Fe(5), and one Zn(5) atom. In the twelfth O site, O(12) is bonded to three equivalent Fe(5) and one Zn(6) atom to form distorted corner-sharing OZnFe3 trigonal pyramids.