Materials Data on Sr2CuBrO2 by Materials Project

Abstract

Sr2CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Sr–O bond lengths are 2.44 Å. All Sr–Br bond lengths are 3.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.