Materials Data on Sr2Cu(BrO)2 by Materials Project

Abstract

Sr2CuO2Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2CuO2Br2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.62 Å. All Sr–Br bond lengths are 3.19 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Br bond lengths are 3.18 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu2+ atom.