Materials Data on Cu3B7BrO13 by Materials Project

Abstract

Cu3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–Br bond lengths are 3.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. Br1- is bonded to six equivalent Cu2+ atoms to form corner-sharing BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.