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DOE OSTI2020

Materials Data on Sr2Cu(BrO)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Cu(BrO)2 by Materials Project

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.

36 MATERIALS SCIENCE↗