Materials Data on Fe3(BrO2)8 by Materials Project

Abstract

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