Materials Data on CuBrO2 by Materials Project

CuO2Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CuO2Br ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to two O and two equivalent Br atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Br bond lengths are 2.41 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to two O and two equivalent Br atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. Both Cu–Br bond lengths are 2.41 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. There are two inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two equivalent Cu atoms. In the second Br site, Br is bonded in a water-like geometry to two equivalent Cu atoms.