Fe3(O2Br)8 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(2), two equivalent O(3), and two equivalent Br(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one Br(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one Br(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Br(3), and one Br(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Br(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Br(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one O(7) and one O(8) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Fe(3), one O(4), one O(5), and one O(6) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one O(3) and one O(5) atom.
Fe3(O2Br)8 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. Both Fe(1)-O(5) bond lengths are 1.92 Å. Both Fe(1)-O(8) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Fe(2)-O(1) bond lengths are 1.98 Å. Both Fe(2)-O(4) bond lengths are 1.93 Å. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(2), two equivalent O(3), and two equivalent Br(3) atoms. Both Fe(3)-O(2) bond lengths are 1.99 Å. Both Fe(3)-O(3) bond lengths are 1.86 Å. Both Fe(3)-Br(3) bond lengths are 3.01 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(2) atom. The O(1)-Br(2) bond length is 1.77 Å. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one Br(2) atom. The O(2)-Br(2) bond length is 1.77 Å. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one Br(4) atom. The O(3)-Br(4) bond length is 1.92 Å. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(3) atom. The O(4)-Br(3) bond length is 1.84 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Br(3), and one Br(4) atom. The O(5)-Br(3) bond length is 2.33 Å. The O(5)-Br(4) bond length is 2.15 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Br(3) atom. The O(6)-Br(3) bond length is 1.69 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Br(1) atom. The O(7)-Br(1) bond length is 1.70 Å. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one Br(1) atom. The O(8)-Br(1) bond length is 1.74 Å. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one O(7) and one O(8) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Fe(3), one O(4), one O(5), and one O(6) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one O(3) and one O(5) atom.