Materials Data on Sr2Cu(BrO)2 by Materials Project

Abstract

Sr2CuO2Br2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing SrBr2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Br bond lengths are 3.29 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.47 Å. O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. Br1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms.