Materials Data on Mg3B7BrO13 by Materials Project

Abstract

Mg3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Mg–O bond lengths are 2.06 Å. Both Mg–Br bond lengths are 3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second 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 (1.70 Å) B–O bond length. 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 trigonal planar geometry to one Mg2+ and two B3+ atoms. Br1- is bonded to six equivalent Mg2+ atoms to form corner-sharing BrMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.