Materials Data on CuIO4 by Materials Project

CuO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu3+ and one I5+ atom. The O–I bond length is 2.32 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu3+ and two equivalent I5+ atoms. There are one shorter (1.91 Å) and one longer (2.76 Å) O–I bond lengths. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.