Materials Data on Ca(IO6)2 by Materials Project

Abstract

Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share edges with two equivalent IO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in an L-shaped geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.96 Å) and one longer (2.07 Å) O–I bond lengths. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with two equivalent IO5 trigonal bipyramids and an edgeedge with one CaO6 pentagonal pyramid.