Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one O(5) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(1) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one Ca(1) and one O(3) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one Ca(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one I(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(1) atom. I(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom.
Ca(O6I)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Ca(1)-O(2) bond lengths are 2.31 Å. Both Ca(1)-O(4) bond lengths are 2.37 Å. Both Ca(1)-O(5) bond lengths are 2.77 Å. Both Ca(1)-O(6) bond lengths are 2.53 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one O(5) atom. The O(3)-O(5) bond length is 1.23 Å. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(1) atom. The O(4)-I(1) bond length is 1.84 Å. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one Ca(1) and one O(3) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one Ca(1) atom. In the fifth O site, O(1) is bonded in a single-bond geometry to one I(1) atom. The O(1)-I(1) bond length is 1.83 Å. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(1) atom. The O(2)-I(1) bond length is 1.81 Å. I(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom.