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DOE OSTI2020

Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CuO2Br sheets oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one Br atom. The O–Br bond length is 2.02 Å. Br is bonded in a linear geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2Br sheets oriented in the (0, 1, 0) direction. Cu is bonded in a distorted rectangular see-saw-like geometry to two equivalent O and two equivalent Br atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–Br bond lengths are 2.44 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. Br is bonded in a water-like geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.08 Å. O is bonded to three equivalent Cu and one Br atom to form a mixture of edge and corner-sharing OCu3Br tetrahedra. The O–Br bond length is 2.00 Å. Br is bonded in a linear geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗