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DOE OSTI2020

Materials Data on KClO4 by Materials Project

KClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.92–3.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted edge and corner-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent K and 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 BaH2Cl2O7 by Materials Project

BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. 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 distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCl2 by Materials Project

TmCl2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.72–2.86 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbClO4 by Materials Project

RbClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and 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 Sr(ClO3)2 by Materials Project

Sr(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Sr and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.53 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO3)2 by Materials Project

Ba(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb(ClO3)2 by Materials Project

Pb(O3Cl)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ClO4)3 by Materials Project

Pr(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.50 Å) and three longer (2.57 Å) Pr–O bond lengths. 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 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr 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 Er(ClO4)3 by Materials Project

Er(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.34 Å) and three longer (2.55 Å) Er–O bond lengths. 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 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and 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 CsClO4 by Materials Project

CsClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.69 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and 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 LiClO4 by Materials Project

LiClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent ClO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.47 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 1.45 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°.

36 MATERIALS SCIENCE↗
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Materials Data on HgClO3 by Materials Project

HgO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight HgO3Cl clusters. Hg is bonded in a distorted single-bond geometry to one O atom. The Hg–O bond length is 2.25 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 1.49 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 water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(ClO4)3 by Materials Project

Nd(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.48 Å) and three longer (2.56 Å) Nd–O bond lengths. 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 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd 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 CuCl4 by Materials Project

CuCl4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is zero-dimensional and consists of four CuCl4 clusters. Cu is bonded in a tetrahedral geometry to four Cl atoms. All Cu–Cl bond lengths are 2.17 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li5V5Cl16 by Materials Project

Li5V5Cl16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with five LiCl6 octahedra and corners with seven VCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–Cl bond distances ranging from 2.34–2.57 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six VCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.63 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four VCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with four LiCl6 octahedra and corners with eight VCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. All Li–Cl bond lengths are 2.41 Å. There are three inequivalent V+2.20+ sites. In the first V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.52 Å. In the second V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.53 Å. In the third V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.38–2.57 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three V+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded to one Li1+ and three V+2.20+ atoms to form distorted ClLiV3 trigonal pyramids that share corners with two equivalent ClLi3V tetrahedra, a cornercorner with one ClLi2V2 trigonal pyramid, and edges with three ClLi2V2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V+2.20+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Li1+ and two V+2.20+ atoms to form distorted ClLi2V2 trigonal pyramids that share a cornercorner with one ClLi2V2 trigonal pyramid and edges with three ClLiV3 trigonal pyramids. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V+2.20+ atom. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent V+2.20+ atoms to form distorted ClLi2V2 trigonal pyramids that share corners with two equivalent ClLi3V tetrahedra, a cornercorner with one ClLiV3 trigonal pyramid, and edges with three ClLiV3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent V+2.20+ atoms. In the tenth Cl1- site, Cl1- is bonded to three Li1+ and one V+2.20+ atom to form distorted ClLi3V tetrahedra that share a cornercorner with one ClLi3V tetrahedra, corners with two ClLiV3 trigonal pyramids, and an edgeedge with one ClLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6Cl13 by Materials Project

NaMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.73–3.46 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.60 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on IClOF by Materials Project

OIClF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OIClF ribbons oriented in the (1, 0, 0) direction. there are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.44 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two O and two F atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) I–F bond length. In the second I site, I is bonded in a square co-planar geometry to two O and two Cl atoms. Both I–Cl bond lengths are 2.38 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.44 Å) and three longer (2.51 Å) Yb–O bond lengths. 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 bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

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