Fe3B7O13I crystallizes in the cubic F-43c space group. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) and two equivalent I(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a tetrahedral geometry to four equivalent B(2) atoms. I(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing IFe6 octahedra. The corner-sharing octahedra are not tilted.
Fe3B7O13I crystallizes in the cubic F-43c space group. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) and two equivalent I(1) atoms. All Fe(1)-O(2) bond lengths are 2.12 Å. Both Fe(1)-I(1) bond lengths are 3.09 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. All B(1)-O(2) bond lengths are 1.48 Å. In the second B site, B(2) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing BO4 tetrahedra. The B(2)-O(1) bond length is 1.70 Å. All B(2)-O(2) bond lengths are 1.44 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a tetrahedral geometry to four equivalent B(2) atoms. I(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing IFe6 octahedra. The corner-sharing octahedra are not tilted.