Materials Data on CaH12(IO7)2 by Materials Project
CaH12(O7I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.56 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.80 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.