DOI: 10.17188/1719422
title: Materials Data on H5ClO6 by Materials Project

description: (H7O3)2(H2O)2HClO4H(O4Cl)2ClO4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two water molecules, one ClO4 cluster, one H(O4Cl)2 cluster, two H7O3 clusters, and one HClO4 cluster. In the ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the H(O4Cl)2 cluster, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second 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 third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 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 distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.64 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 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. In each H7O3 cluster, 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 linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. 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 linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. 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 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.64 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.