Materials Data on Cu2IO3 by Materials Project

Cu2O3I crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu2O3I sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one I atom. The O–I bond length is 2.02 Å. In the second O site, O is bonded in a trigonal planar geometry to three Cu atoms. I is bonded in a distorted single-bond geometry to one O atom.