Ca2O13I4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Ca(1) and one I(1) atom. In the second O site, O(5) is bonded in a water-like geometry to one Ca(1) and one I(1) atom. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(2) atom. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(2) atom. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one I(1), and one I(2) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ca(1) atoms. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(6), and one O(7) atom.
Ca2O13I4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Ca(1)-O(1) bond length is 2.96 Å. The Ca(1)-O(2) bond length is 2.43 Å. The Ca(1)-O(3) bond length is 2.34 Å. The Ca(1)-O(4) bond length is 2.70 Å. The Ca(1)-O(5) bond length is 2.52 Å. The Ca(1)-O(6) bond length is 2.29 Å. The Ca(1)-O(7) bond length is 2.29 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Ca(1) and one I(1) atom. The O(4)-I(1) bond length is 1.87 Å. In the second O site, O(5) is bonded in a water-like geometry to one Ca(1) and one I(1) atom. The O(5)-I(1) bond length is 1.82 Å. In the third O site, O(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(2) atom. The O(6)-I(2) bond length is 1.82 Å. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Ca(1) and one I(2) atom. The O(7)-I(2) bond length is 1.81 Å. In the fifth O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one I(1), and one I(2) atom. The O(1)-I(1) bond length is 2.61 Å. The O(1)-I(2) bond length is 1.84 Å. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ca(1) atoms. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Ca(1) and one I(1) atom. The O(3)-I(1) bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(6), and one O(7) atom.