ZnFe2O4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. Zn(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded to three equivalent Fe(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Fe3 trigonal bipyramids.
ZnFe2O4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. The Fe(1)-O(3) bond length is 1.97 Å. Both Fe(1)-O(1) bond lengths are 2.05 Å. There is one shorter (2.02 Å) and two longer (2.10 Å) Fe(1)-O(4) bond lengths. In the second Fe site, Fe(2) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. The Fe(2)-O(1) bond length is 2.01 Å. Both Fe(2)-O(3) bond lengths are 1.92 Å. There is one shorter (1.96 Å) and two longer (2.03 Å) Fe(2)-O(2) bond lengths. Zn(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Zn(1)-O(3) bond length is 2.41 Å. Both Zn(1)-O(1) bond lengths are 2.33 Å. Both Zn(1)-O(2) bond lengths are 2.25 Å. Both Zn(1)-O(4) bond lengths are 2.22 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), and two equivalent Zn(1) atoms. In the second O site, O(2) is bonded to three equivalent Fe(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OZn2Fe3 trigonal bipyramids.