Materials Data on Ba3Fe2BrO5 by Materials Project

Abstract

Ba3Fe2O5Br crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. All Ba–Br bond lengths are 3.71 Å. Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe+2.50+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.