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DOE OSTI2020

Materials Data on CsMnCl3O2 by Materials Project

CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2Cl5O2 by Materials Project

Zn2Cl5O2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 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 single-bond geometry to one O atom.

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Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.83 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a T-shaped geometry to two Yb and one Cl atom. The O–Cl bond length is 1.67 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Yb and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded to three Yb and one Cl atom to form distorted corner-sharing OYb3Cl trigonal pyramids. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.41 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Yb and two O atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Yb and one O atom. 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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Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

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Materials Data on CsUCl4O3 by Materials Project

CsUO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two O and eight Cl atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–3.86 Å. U is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of U–O bond distances ranging from 1.85–1.94 Å. There are a spread of U–Cl bond distances ranging from 2.77–3.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent U atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Cs and one U atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs11Tl6Cl29 by Materials Project

Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra and faces with six TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–4.04 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–3.89 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. In the second Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with two equivalent TlCl6 octahedra and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–Cl bond distances ranging from 2.48–3.08 Å. In the third Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share corners with three TlCl6 octahedra and faces with two equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Tl–Cl bond distances ranging from 2.57–2.79 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eleventh Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra.

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Materials Data on PrIClO13 by Materials Project

PrO7IO2ClO4 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 PrO7I sheet oriented in the (0, 0, 1) 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 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.25–2.73 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.05 Å) O–I bond lengths. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

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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.

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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.

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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.

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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.

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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.

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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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗