Materials Data on Fe3B7BrO13 by Materials Project

Abstract

Fe3B7O13Br crystallizes in the trigonal R3c space group. The structure is three-dimensional. Fe2+ is bonded to four O2- and one Br1- atom to form distorted FeBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent FeBrO4 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.16 Å. The Fe–Br bond length is 2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent FeBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent FeBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms.