Materials Data on Cu(IO3)2 by Materials Project
Cu(IO3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cu(IO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent IO5 square pyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to five O2- atoms to form distorted IO5 square pyramids that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°.