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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H3OClO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hypochlorous acid;tetrahydrate molecules. there are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.39 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 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are three 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one hydrogen hydrate molecule, one ClO4 cluster, and three H3OClO4 clusters. In the ClO4 cluster, there are three 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 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H3OClO4 cluster, there are two 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 (1.07 Å) and one longer (1.41 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two H3OClO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are five 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 water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.48 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 bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four H3OClO4 clusters. there are three inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.37 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 0.97 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. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. 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 distorted bent 150 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.49 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three 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 distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.66 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. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗