Materials Data on Sr2BBrN2 by Materials Project

Abstract

Sr2BN2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent Br1- atoms. All Sr–N bond lengths are 2.53 Å. All Sr–Br bond lengths are 3.31 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to three equivalent Sr2+ and one B3+ atom to form NSr3B tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent NSr3B tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 25°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent NSr3B tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent NSr3B tetrahedra.