Materials Data on CaMg2H24(ClO2)6 by Materials Project

Abstract

(Mg(HCl)2)2Ca(ClO)2(H2)8(H2O2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calciumhypochlorite molecule, eight hydrogen molecules, two trioxidane molecules, four water molecules, and one Mg(HCl)2 cluster. In the Mg(HCl)2 cluster, Mg2+ is bonded in a 5-coordinate geometry to two H1+ and three Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Mg–H bond lengths. There are a spread of Mg–Cl bond distances ranging from 2.27–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.