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Materials Data on ClO3 by Materials Project

ClO3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate 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 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 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 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc7Cl12 by Materials Project

Sc7Cl12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Cl atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc site, Sc is bonded to five Cl atoms to form ScCl5 square pyramids that share corners with six equivalent ScCl5 square pyramids, an edgeedge with one ScCl6 octahedra, and an edgeedge with one ScCl5 square pyramid. There are a spread of Sc–Cl bond distances ranging from 2.55–2.83 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

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Materials Data on K2CoCl4 by Materials Project

K2CoCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.38 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.47 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with four CoCl4 tetrahedra and an edgeedge with one CoCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.17–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.40 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.52 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.51 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share an edgeedge with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. In the second Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share a cornercorner with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.24–2.27 Å. In the third Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with three equivalent KCl6 pentagonal pyramids. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the ninth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the tenth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom.

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Materials Data on AgH2ClO5 by Materials Project

AgH2O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgH2O5Cl sheets oriented in the (0, 0, 1) direction. Ag is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.76 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ag and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag 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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Materials Data on H3ClO5 by Materials Project

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

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Materials Data on ICl3 by Materials Project

ICl3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ICl3 cluster. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.39–2.74 Å. There are three 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 an L-shaped geometry to two equivalent I atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom.

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Materials Data on Cl2O7 by Materials Project

O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four O7Cl2 clusters. 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 1.42 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.77 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 single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded to four O atoms to form corner-sharing ClO4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SeCl by Materials Project

SeCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 10025-68-0 molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Se bond length is 2.24 Å. The Se–Cl bond length is 2.26 Å. In the second Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Cl bond length is 2.26 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Se atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaH2ClO5 by Materials Project

NaH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.45 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 Na 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 Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na 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 Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°.

36 MATERIALS SCIENCE↗
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Materials Data on W2Se17Cl12 by Materials Project

W2Se17Cl12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Se17Cl12 sheet oriented in the (0, 1, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.37 Å) W–Cl bond lengths. In the second W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.32–2.40 Å. There are seventeen inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to two Se atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.33 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.41 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.56 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a 4-coordinate geometry to three Se and one Cl1- atom. The Se–Se bond length is 2.39 Å. The Se–Cl bond length is 3.51 Å. In the eighth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.36 Å. The Se–Cl bond length is 3.46 Å. In the ninth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.35 Å. The Se–Cl bond length is 3.37 Å. In the tenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.46 Å) and one longer (2.56 Å) Se–Se bond lengths. In the twelfth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the thirteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.40 Å. In the fourteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.34 Å. In the fifteenth Se site, Se is bonded in a distorted water-like geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.38 Å. The Se–Cl bond length is 3.62 Å. In the sixteenth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.32 Å. The Se–Cl bond length is 3.43 Å. In the seventeenth Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.61 Å) Se–Cl bond lengths. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Se atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Se atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom.

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Materials Data on La3TiCl5O4 by Materials Project

La3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.31 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.45 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.29 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.28 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.30 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 (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+, 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 distorted linear geometry to two equivalent Ti4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.37 Å. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, two O2-, and six Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.51 Å) Cl–Cl bond lengths. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb(ClO4)3 by Materials Project

Yb(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb 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 Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted water-like geometry to one Yb and 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 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hg3ClO by Materials Project

Hg3OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are nine inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (2.95 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.69 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.62 Å. In the third Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.18 Å. There are one shorter (2.97 Å) and one longer (3.22 Å) Hg–Cl bond lengths. In the fourth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.34 Å) and one longer (2.41 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.21 Å. In the fifth Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. There are one shorter (2.24 Å) and one longer (2.52 Å) Hg–O bond lengths. The Hg–Cl bond length is 2.99 Å. In the sixth Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.18 Å. There are a spread of Hg–Cl bond distances ranging from 3.05–3.49 Å. In the seventh Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Cl bond length is 2.91 Å. In the eighth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 2.22 Å. There are one shorter (2.87 Å) and one longer (3.12 Å) Hg–Cl bond lengths. In the ninth Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.15 Å. The Hg–Cl bond length is 2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg1+ atoms to form edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg1+ atoms to form distorted edge-sharing OHg4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Hg1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg1+ atoms.

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Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 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 water-like geometry to two I atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.78 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.56 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two I atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.

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Materials Data on Rb2ZnCl4 by Materials Project

Rb2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.63 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.53 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.59 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.96 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded to four Rb1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClRb4Zn trigonal bipyramids.

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DOE OSTI2020

Materials Data on Ba6Zn(InCl10)2 by Materials Project

Ba6Zn(InCl10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.44–2.66 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form edge-sharing InCl6 octahedra. There are a spread of In–Cl bond distances ranging from 2.49–2.63 Å. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with three ClBa3In tetrahedra and edges with three ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Zn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with nine ClBa3In tetrahedra and edges with four ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the nineteenth Cl1- site, Cl1- is bonded to three Ba2+ and one In3+ atom to form distorted ClBa3In tetrahedra that share corners with ten ClBa4 tetrahedra and edges with three ClBa3In tetrahedra. In the twentieth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SeCl2)2 by Materials Project

AlCl4(Se)2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four tetraselenetane molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗