Materials Data on CaH8(ClO6)2 by Materials Project
CaH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Cl)2 ribbon oriented in the (0, -1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. There are seven inequivalent H sites. In the first 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 second 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 third 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 fourth 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 fifth 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 sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. The O–H bond length is 0.98 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.