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DOE OSTI2020

Materials Data on UCl2O15 by Materials Project

UO7(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 eight ClO4 clusters and four UO7 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each UO7 cluster, U is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rh(ClO7)3 by Materials Project

(RhO6)2(O2)3(ClO4)6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve water molecules, twelve ClO4 clusters, and four RhO6 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 1.46 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 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each RhO6 cluster, Rh is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Rh–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rh atom. In the second O site, O is bonded in a single-bond geometry to one Rh atom. In the third O site, O is bonded in a single-bond geometry to one Rh atom. In the fourth O site, O is bonded in a single-bond geometry to one Rh atom. In the fifth O site, O is bonded in a single-bond geometry to one Rh atom.

36 MATERIALS SCIENCE↗
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Materials Data on Te2Cl by Materials Project

Te2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Cl ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.03 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Te bond lengths are 2.85 Å. Both Te–Cl bond lengths are 2.86 Å. In the third Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Cl bond lengths are 2.80 Å. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Cu(Cl2O)2 by Materials Project

Rb2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Cu–O bond lengths are 1.76 Å. There are two shorter (2.22 Å) and two longer (2.91 Å) Cu–Cl bond lengths. O is bonded in a single-bond geometry to one Cu atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Cu atom. In the second Cl site, Cl is bonded to four equivalent Rb and one Cu atom to form a mixture of corner and edge-sharing ClRb4Cu square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four 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 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Re6(SCl)7 by Materials Project

Cs3Re6(SCl)7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.59 Å) and one longer (3.79 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.60–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six Cl1- atoms. The Cs–S bond length is 3.78 Å. There are a spread of Cs–Cl bond distances ranging from 3.56–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to five S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.16 Å. There are a spread of Cs–Cl bond distances ranging from 3.61–4.10 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.45 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.43 Å. In the fourth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the sixth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.56 Å) Re–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmIClO13 by Materials Project

SmO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one SmO7I 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 1.47 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 1.47 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 SmO7I sheet, Sm is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.03 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.90 Å) and one longer (2.18 Å) O–I bond lengths. In the third 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 1.91 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 1.24 Å. In the fifth 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 1.91 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one I atom. The O–I bond length is 2.00 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom. I is bonded to five O atoms to form distorted edge-sharing IO5 square pyramids.

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Materials Data on Hg3(ClO5)2 by Materials Project

Hg3O2(ClO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four Hg3O2 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 1.46 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 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Hg3O2 cluster, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.13 Å. In the second Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 1.97 Å. O is bonded in a bent 120 degrees geometry to two Hg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hg2ClO6 by Materials Project

(HgO)2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ClO4 clusters and two HgO ribbons 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 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each HgO ribbon, there are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Hg–O bond lengths. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Hg–O bond lengths. In the third Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.01 Å) and one longer (2.07 Å) Hg–O bond lengths. In the fourth Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.02 Å) and one longer (2.08 Å) Hg–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Hg atom. In the second O site, O is bonded in a distorted single-bond geometry to one Hg atom. In the third O site, O is bonded in a trigonal planar geometry to three Hg atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc4OsCl4 by Materials Project

Sc4OsCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Os and four Cl atoms to form a mixture of distorted face, edge, and corner-sharing ScOs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 39–92°. There are one shorter (2.71 Å) and one longer (2.74 Å) Sc–Os bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.70–2.80 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Os and four Cl atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Sc–Os bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.69–2.77 Å. Os is bonded in a 8-coordinate geometry to eight Sc atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Sc atoms. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3TiCl5O4 by Materials Project

Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.25 Å. There are a spread of Nd–Cl bond distances ranging from 2.94–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.25 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.28 Å. There are a spread of Nd–Cl bond distances ranging from 2.98–3.40 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.32 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Nd3+, two O2-, and six Cl1- atoms. There are two shorter (3.44 Å) and two longer (3.47 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Mn(Cl2O)2 by Materials Project

Rb2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.18 Å) and one longer (3.55 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.37–3.69 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.73 Å. All Mn–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to two equivalent Rb and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Mn atom.

36 MATERIALS SCIENCE↗
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Materials Data on CeN(ClO)4 by Materials Project

Ce(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two Ce(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each Ce(OCl2)2 ribbon, Ce is bonded in a 2-coordinate geometry to two equivalent O and four Cl atoms. Both Ce–O bond lengths are 2.12 Å. There are two shorter (2.62 Å) and two longer (3.24 Å) Ce–Cl bond lengths. O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaCl2O by Materials Project

BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(ClO)3 by Materials Project

PrOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two PrOCl3 sheets oriented in the (0, 0, 1) direction. In each PrOCl3 sheet, Pr is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–O bond lengths. There are two shorter (2.84 Å) and two longer (2.85 Å) Pr–Cl bond lengths. O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.69 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Pr atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2ZnH3Cl4 by Materials Project

(Na2ZnCl4)2(H2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of three hydrogen molecules and one Na2ZnCl4 sheet oriented in the (0, 0, 1) direction. In the Na2ZnCl4 sheet, Na is bonded in a trigonal non-coplanar geometry to three equivalent Cl atoms. All Na–Cl bond lengths are 2.65 Å. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.22 Å) and three longer (2.33 Å) Zn–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Zn atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs8Na4YHo3Cl24 by Materials Project

Cs8Na4Ho3YCl24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one YCl6 octahedra, faces with three equivalent HoCl6 octahedra, and faces with four NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three equivalent YCl6 octahedra, and faces with four equivalent NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six HoCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent HoCl6 octahedra, corners with three equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.82 Å) Na–Cl bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom.

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DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one B, and one O atom. The O–O bond length is 1.56 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.25 Å. The O–Cl bond length is 1.99 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. 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 single-bond geometry to one O atom.

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