Materials Data on Ca(IO3)2 by Materials Project

Abstract

Ca(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.