DOE OSTI2020
CuO2Cl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CuO2Cl ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 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 Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.