BeFe2O4 crystallizes in the orthorhombic Pnma space group. Be(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Be(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Be(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OBeFe3 tetrahedra. In the fourth O site, O(4) is bonded to one Be(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OBeFe3 tetrahedra.
BeFe2O4 crystallizes in the orthorhombic Pnma space group. Be(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The Be(1)-O(2) bond length is 1.52 Å. The Be(1)-O(3) bond length is 1.56 Å. The Be(1)-O(4) bond length is 1.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.13 Å. Both Fe(1)-O(2) bond lengths are 1.97 Å. Both Fe(1)-O(3) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. The Fe(2)-O(3) bond length is 2.08 Å. Both Fe(2)-O(4) bond lengths are 2.07 Å. There are two shorter (2.05 Å) and one longer (2.09 Å) Fe(2)-O(1) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Be(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Be(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OBeFe3 tetrahedra. In the fourth O site, O(4) is bonded to one Be(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OBeFe3 tetrahedra.