Materials Data on Cu(IO3)2 by Materials Project

Abstract

Cu(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third 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 fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.73 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.