CaH12(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(3), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one H(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one H(4) and one I(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ca(1), one H(3), and one H(6) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom.
CaH12(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(3), two equivalent O(5), and two equivalent O(6) atoms. Both Ca(1)-O(2) bond lengths are 2.53 Å. Both Ca(1)-O(3) bond lengths are 2.44 Å. Both Ca(1)-O(5) bond lengths are 2.55 Å. Both Ca(1)-O(6) bond lengths are 2.52 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. The H(1)-O(1) bond length is 1.69 Å. The H(1)-O(3) bond length is 1.01 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.99 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) and one O(5) atom. The H(4)-O(4) bond length is 1.75 Å. The H(4)-O(5) bond length is 1.00 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. The H(5)-O(3) bond length is 1.00 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(6) atom. The H(6)-O(6) bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one H(1) and one I(1) atom. The O(1)-I(1) bond length is 1.86 Å. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. The O(2)-I(1) bond length is 1.77 Å. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one H(4) and one I(1) atom. The O(4)-I(1) bond length is 1.89 Å. In the fifth O site, O(5) is bonded in a water-like geometry to one Ca(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ca(1), one H(3), and one H(6) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom.