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Materials Data on Ba5Ru2ClO9 by Materials Project

Ba5Ru2O9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.59–3.10 Å. The Ba–Cl bond length is 3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. The Ba–Cl bond length is 2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. The Ba–Cl bond length is 2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.08 Å. Both Ba–Cl bond lengths are 3.38 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.94–2.12 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.95–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu4Cl10O by Materials Project

K4Cu4OCl10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.86 Å. In the second 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 3.11–3.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.55 Å. In the second Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.94 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.44 Å. O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlH20Ru(Cl3O5)2 by Materials Project

RuAlH16(O4Cl3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two RuAlH16(O4Cl3)2 ribbons oriented in the (1, 0, 1) direction. In each RuAlH16(O4Cl3)2 ribbon, Ru3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.38 Å) and two longer (2.40 Å) Ru–Cl bond lengths. Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.90 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ru3+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Ru3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pd(Se4Cl)2 by Materials Project

Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UHg3(TeCl3)2 by Materials Project

UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Sm6Cl34 by Materials Project

Ba9Sm6Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sm+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted edge and corner-sharing ClBa3Sm tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of edge and corner-sharing ClBa2Sm2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on AlHg2SbCl4 by Materials Project

Hg2AlSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.76 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent AlCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.27–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.31 Å) and two longer (3.41 Å) Hg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8C8Cl5 by Materials Project

La8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.75 Å. There are one shorter (3.10 Å) and one longer (3.25 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.83 Å. There are a spread of La–Cl bond distances ranging from 2.97–3.24 Å. In the third La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.02 Å. There are two shorter (3.09 Å) and one longer (3.30 Å) La–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded to five La3+ and one C+2.38- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å. In the second C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five La3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTiCl3 by Materials Project

KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Hg4P8Cl5 by Materials Project

Ag5Hg4P8Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to two equivalent P1- and two equivalent Cl1- atoms. Both Ag–P bond lengths are 2.48 Å. Both Ag–Cl bond lengths are 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to two P1- and two equivalent Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Ag–P bond lengths. Both Ag–Cl bond lengths are 2.91 Å. In the third Ag1+ site, Ag1+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with two equivalent AgCl6 octahedra and edges with eight equivalent HgP2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (3.18 Å) Ag–Cl bond lengths. Hg2+ is bonded to two P1- and three Cl1- atoms to form HgP2Cl3 square pyramids that share corners with four equivalent HgP2Cl3 square pyramids, corners with three PAgHgP2 tetrahedra, edges with two equivalent AgCl6 octahedra, and an edgeedge with one HgP2Cl3 square pyramid. There are one shorter (2.47 Å) and one longer (2.49 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.92–3.20 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg2+, and two P1- atoms to form PAgHgP2 tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, a cornercorner with one HgP2Cl3 square pyramid, corners with two equivalent ClAg3Hg2 square pyramids, corners with five PAgHgP2 tetrahedra, and an edgeedge with one ClAg3Hg2 square pyramid. The corner-sharing octahedral tilt angles are 84°. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ag1+ and three P1- atoms to form distorted PAgP3 tetrahedra that share corners with two equivalent ClAg3Hg2 square pyramids, corners with four equivalent HgP2Cl3 square pyramids, and corners with three PAgHgP2 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to one Ag1+, two equivalent Hg2+, and one P1- atom to form PAgHg2P tetrahedra that share corners with two equivalent ClAg3Hg2 square pyramids, corners with five PAgHgP2 tetrahedra, an edgeedge with one ClAg2Hg4 octahedra, and edges with two equivalent ClAg3Hg2 square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ag1+ and two equivalent Hg2+ atoms to form distorted ClAg3Hg2 square pyramids that share corners with three equivalent ClAg3Hg2 square pyramids, corners with four PAgHgP2 tetrahedra, edges with two equivalent ClAg2Hg4 octahedra, edges with two equivalent ClAg3Hg2 square pyramids, and edges with two PAgHgP2 tetrahedra. In the second Cl1- site, Cl1- is bonded to two equivalent Ag1+ and four equivalent Hg2+ atoms to form ClAg2Hg4 octahedra that share corners with two equivalent ClAg2Hg4 octahedra, corners with four equivalent PAgHgP2 tetrahedra, edges with eight equivalent ClAg3Hg2 square pyramids, and edges with two equivalent PAgHg2P tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnIrCl8 by Materials Project

K3IrSnCl8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.64 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.58 Å. Ir3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.37–2.46 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded to five K1+ and one Ir3+ atom to form distorted corner-sharing ClK5Ir octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnCl3 by Materials Project

RbMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.62 Å) and six longer (3.66 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Rb–Cl bond distances ranging from 3.62–3.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9B2(CCl2)4 by Materials Project

Ca9B2(CCl2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C4- and four Cl1- atoms. All Ca–C bond lengths are 2.88 Å. There are two shorter (2.85 Å) and two longer (3.45 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two equivalent C4- and six Cl1- atoms. Both Ca–C bond lengths are 2.68 Å. There are a spread of Ca–Cl bond distances ranging from 2.77–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. There are one shorter (2.48 Å) and one longer (2.54 Å) Ca–C bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–3.01 Å. In the fourth Ca2+ site, Ca2+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CaC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 9–92°. Both Ca–C bond lengths are 2.51 Å. There are a spread of Ca–Cl bond distances ranging from 2.73–3.07 Å. B3+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. C4- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to six Ca2+ atoms. In the third Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form corner-sharing ClCa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb3VCl11 by Materials Project

RbNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent RbCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Rb–Cl bond distances ranging from 3.49–3.89 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent RbCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.64 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent RbCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent RbCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb2+, and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4W(N2Cl)2 by Materials Project

Ba4W(N2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- and two equivalent Cl1- atoms to form distorted BaN4Cl2 pentagonal pyramids that share corners with four equivalent BaN2Cl4 octahedra, corners with two equivalent BaN4Cl2 pentagonal pyramids, and corners with four equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Ba–N bond distances ranging from 2.71–2.79 Å. Both Ba–Cl bond lengths are 3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.27 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.25 Å. There are one shorter (3.26 Å) and one longer (3.60 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to two N3- and four Cl1- atoms to form BaN2Cl4 octahedra that share corners with two equivalent BaN2Cl4 octahedra, corners with four equivalent BaN4Cl2 pentagonal pyramids, edges with two equivalent BaN2Cl4 octahedra, and an edgeedge with one WN4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.64 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.13–3.33 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with four equivalent BaN4Cl2 pentagonal pyramids and an edgeedge with one BaN2Cl4 octahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) W–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiWCl6 by Materials Project

LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cl2 by Materials Project

Cl2 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_2/ncm space group. The structure is zero-dimensional and consists of eight molecular chlorine molecules. Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Cl3 by Materials Project

Nb3Se10Cl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Cl3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.73 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.52 Å) and one longer (2.59 Å) Nb–Cl bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗