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DOE OSTI2020

Materials Data on HClO4 by Materials Project

HClO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of sixteen HClO4 clusters. 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 distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.65 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 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 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 H12Cl2O13 by Materials Project

H7O3H5O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, eight ClO4 clusters, and four H7O3 clusters. In each 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 1.48 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 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. 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 1.02 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the fourth 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 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 0.99 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 3-coordinate 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 3-coordinate geometry to three H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4NClO5 by Materials Project

NH3OHClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydroxyammonium molecules and eight ClO4 clusters. In each 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 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 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 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCl2O by Materials Project

MgOCl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgOCl2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to two equivalent O and two equivalent Cl atoms to form corner-sharing MgCl2O2 tetrahedra. Both Mg–O bond lengths are 2.00 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Mg–Cl bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Mg and one Cl atom. The O–Cl bond length is 1.71 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(ClO4)3 by Materials Project

Dy(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.48 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Dy and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Dy and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ClO4)3 by Materials Project

Sm(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.52 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Sm and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO4)3 by Materials Project

Ce(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.48–2.58 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(ClO4)3 by Materials Project

Sc(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sc–O bond distances ranging from 2.26–2.39 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(ClO4)3 by Materials Project

Ho(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.35–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(ClO4)3 by Materials Project

Tm(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.31–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Tm and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Tm and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(ClO)2 by Materials Project

LiFe2(OCl)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–80°. There are two shorter (2.28 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–80°. There are two shorter (2.28 Å) and two longer (2.54 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with six FeCl2O4 octahedra, an edgeedge with one FeCl2O4 octahedra, and edges with two equivalent LiCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–76°. There are two shorter (2.25 Å) and two longer (2.44 Å) Li–Cl bond lengths. There are six inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.98 Å) and two longer (2.00 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.71 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. There are two shorter (1.99 Å) and two longer (2.01 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.05 Å) and two longer (2.28 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.61 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with four equivalent LiCl4 trigonal pyramids, and edges with six FeCl2O4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.05 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.63 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.27 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.56 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra, corners with two equivalent LiCl4 trigonal pyramids, edges with six FeCl2O4 octahedra, and an edgeedge with one LiCl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. All Fe–O bond lengths are 2.00 Å. Both Fe–Cl bond lengths are 2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe+2.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Fe+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHIClO13 by Materials Project

SmHO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four ClO4 clusters; and one SmHO7I sheet oriented in the (1, 0, 0) direction. In each 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 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmHO7I sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.46 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent I atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.89 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(ClO4)3 by Materials Project

La(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.50–2.60 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four 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 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg 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 distorted trigonal planar geometry to one Mg and two equivalent 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 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuClO2 by Materials Project

CuO2Cl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CuO2Cl ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2ClO5 by Materials Project

LiH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Li and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCCl3 by Materials Project

SnCCl3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two SnCCl3 ribbons oriented in the (0, 0, 1) direction. Sn is bonded in a 5-coordinate geometry to two equivalent C and three Cl atoms. There are one shorter (2.13 Å) and one longer (2.18 Å) Sn–C bond lengths. There are one shorter (2.34 Å) and two longer (2.59 Å) Sn–Cl bond lengths. C is bonded in a 4-coordinate geometry to two equivalent Sn and two equivalent Cl atoms. Both C–Cl bond lengths are 2.39 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Sn and one C atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(ClO7)2 by Materials Project

CuO6(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six copper;hexahydrate molecules and twelve ClO4 clusters. In each 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 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↗