Materials Data on Fe3Sb2(BrO)4 by Materials Project

Abstract

Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00 Å. Both Fe–Br bond lengths are 2.68 Å. Sb+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+1.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sb+1.50+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ atom.