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Materials Data on Pb13(Cl3O5)2 by Materials Project

Pb13(O5Cl3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Pb–O bond lengths. There are one shorter (2.82 Å) and one longer (3.26 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.95–3.50 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.32 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. There are one shorter (3.34 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.42 Å. There are one shorter (3.50 Å) and one longer (3.57 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.45–3.57 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.26 Å. There are two shorter (2.99 Å) and two longer (3.45 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaClO4 by Materials Project

NaClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.57–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na 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 120 degrees geometry to one Na 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↗
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Materials Data on Ga(BiCl)4 by Materials Project

(Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.19 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.49–2.51 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.20 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Tb10C4Cl21 by Materials Project

Cs3Tb10C4Cl21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.46–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–4.00 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share corners with two TbCCl5 octahedra, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are one shorter (2.49 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.70–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.53 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.66–2.83 Å. In the third Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.20 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–3.03 Å. In the fourth Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.65–2.82 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four C3- and four Cl1- atoms. There are a spread of Tb–C bond distances ranging from 2.49–2.66 Å. There are a spread of Tb–Cl bond distances ranging from 2.78–3.16 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cs1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Tb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Tb3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Tb3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi12PtCl12 by Materials Project

PtBi7Cl12(Bi)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five bismuth molecules and one PtBi7Cl12 cluster. In the PtBi7Cl12 cluster, Pt2- is bonded in an octahedral geometry to six Bi+1.17+ atoms. There are five shorter (2.75 Å) and one longer (2.76 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.83 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.84 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.41 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.80–2.83 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.86 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hypochlorous acid;tetrahydrate molecules. there are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a 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 H3ClO5 by Materials Project

H3OClO4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules and four ClO4 clusters. In each ClO4 cluster, 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four H3OClO4 clusters. there are three inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three 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 distorted bent 150 degrees geometry to one H and 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 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H5ClO6 by Materials Project

H5O2ClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four ClO4 clusters. In each ClO4 cluster, 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 1.47 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 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ClO4)3 by Materials Project

Eu(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.55 Å) and three longer (2.62 Å) Eu–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 distorted bent 150 degrees geometry to one Eu 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 Eu 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 Re2PCl by Materials Project

Re2PCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 4-coordinate geometry to four equivalent Re, four equivalent P, and six equivalent Cl atoms. All Re–Re bond lengths are 2.71 Å. All Re–P bond lengths are 2.71 Å. All Re–Cl bond lengths are 3.12 Å. In the second Re site, Re is bonded to four equivalent Re and four equivalent Cl atoms to form distorted edge-sharing ReRe4Cl4 tetrahedra. All Re–Cl bond lengths are 2.71 Å. P is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Cl atoms. All P–Cl bond lengths are 2.71 Å. Cl is bonded in a distorted body-centered cubic geometry to ten Re and four equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12SbBr(ClO3)2 by Materials Project

Hg12SbBr(O3Cl)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.27 Å) and one longer (2.66 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.66 Å. The Hg–O bond length is 2.24 Å. The Hg–Cl bond length is 2.83 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Br bond length is 3.13 Å. The Hg–Cl bond length is 3.21 Å. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.65 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.79 Å. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one Hg+1.50+ and one O2- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.26 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.29 Å) and one longer (2.64 Å) Hg–O bond lengths. The Hg–Br bond length is 3.34 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.81 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Cl bond length is 2.84 Å. In the ninth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.23 Å. In the tenth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.37 Å. In the eleventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.25 Å) and one longer (2.74 Å) Hg–O bond lengths. The Hg–Br bond length is 3.39 Å. The Hg–Cl bond length is 3.32 Å. In the twelfth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.30 Å) and one longer (2.70 Å) Hg–O bond lengths. The Hg–Br bond length is 3.07 Å. The Hg–Cl bond length is 3.50 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.05 Å. In the third Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the fourth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.50+ and one Sb3- atom. In the sixth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Bi5Cl12 by Materials Project

(Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.15 Å) and two longer (2.18 Å) Al–Cl bond lengths. There are two 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 each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.06 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiCl3 by Materials Project

LiTiCl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.25 Å) and one longer (2.32 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent TiCl6 octahedra and edges with two TiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.53–2.61 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form distorted TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.36–2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form distorted TiCl6 octahedra that share edges with two equivalent LiCl6 octahedra, edges with two equivalent TiCl6 octahedra, and edges with two TiCl5 trigonal bipyramids. There are a spread of Ti–Cl bond distances ranging from 2.39–2.82 Å. In the third Ti2+ site, Ti2+ is bonded to five Cl1- atoms to form TiCl5 trigonal bipyramids that share an edgeedge with one LiCl6 octahedra and edges with two equivalent TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Ti2+ atoms to form distorted edge-sharing ClLi2Ti2 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Ti2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Ti2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ti2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(Mo2Cl5)3 by Materials Project

Bi(Mo2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first 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 2.47–2.49 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 2.45–2.49 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 2.48–2.53 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 2.48–2.53 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 2.48–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.19 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Mo2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-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 3-coordinate geometry to three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo2+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. 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 single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo6Cl13 by Materials Project

LiMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 trigonal pyramids that share corners with four MoCl5 square pyramids. There are a spread of Li–Cl bond distances ranging from 2.44–2.57 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four 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 MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one LiCl4 trigonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo2+ atom. 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 bent 120 degrees geometry to two 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 bent 120 degrees geometry to one Li1+ and one Mo2+ atom. 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 6-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. There are two shorter (3.85 Å) and one longer (3.96 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.73–3.19 Å. The Rb–Cl bond length is 3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. There are a spread of Rb–Cl bond distances ranging from 3.11–3.72 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing VClO3 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.91 Å. The V–Cl bond length is 2.27 Å. In the second V5+ site, V5+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing VCl2O3 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) V–Cl bond lengths. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra, a cornercorner with one VCl2O3 trigonal bipyramid, and an edgeedge with one VCl2O3 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra and a cornercorner with one MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.63–1.89 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 1.96–2.71 Å. The Mn–Cl bond length is 2.43 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one V5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two V5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one V5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗