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DOE OSTI2020

Materials Data on K3InCl6 by Materials Project

K3InCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.19–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.82 Å. In the third 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 3.06–3.64 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 2.51–2.61 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.53–2.59 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BiCl6 by Materials Project

Cs3BiCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.03 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Bi–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded to four Cs1+ and one Bi3+ atom to form distorted face-sharing ClCs4Bi square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsK2BiCl6 by Materials Project

CsK2BiCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–4.00 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.52 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 3.15–3.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.71–2.75 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi trigonal bipyramids that share corners with two equivalent ClCs2K2Bi square pyramids, a cornercorner with one ClK4Bi trigonal bipyramid, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClCs2K2Bi square pyramid, edges with two equivalent ClK4Bi trigonal bipyramids, and an edgeedge with one ClCsK2Bi trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded to one Cs1+, two K1+, and one Bi3+ atom to form distorted ClCsK2Bi trigonal pyramids that share corners with four equivalent ClCs2K2Bi square pyramids, corners with four equivalent ClK4Bi trigonal bipyramids, a cornercorner with one ClCsK2Bi trigonal pyramid, and an edgeedge with one ClK4Bi trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Cs1+, two K1+, and one Bi3+ atom to form distorted ClCs2K2Bi square pyramids that share corners with two equivalent ClK4Bi trigonal bipyramids, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClK4Bi trigonal bipyramid, and a faceface with one ClCs2K2Bi square pyramid. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2LiInCl6 by Materials Project

Cs2LiInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with four InCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent InCl6 octahedra, and faces with four equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.80 Å. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.62 Å) and three longer (2.67 Å) Li–Cl bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All In–Cl bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All In–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 Cs1+, one Li1+, and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+, one Li1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3YCl6 by Materials Project

Rb3YCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.49–3.90 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 3.31–3.86 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 3.25–3.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and one Y3+ atom to form distorted face-sharing ClRb4Y square pyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tl4Pd3Cl10 by Materials Project

Pd3Tl4Cl10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.33–3.10 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.36 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.32–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.12–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Pd2+ and four Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and four Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to one Pd2+ and three Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pd2+ and three Tl1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsTmCl3 by Materials Project

CsTmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TmCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Tm is bonded to six equivalent Cl atoms to form TmCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.66 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LaCl6 by Materials Project

Cs3LaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) La–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one La3+ atom to form distorted face-sharing ClCs4La square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3NdCl6 by Materials Project

Cs3NdCl6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.07 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.95 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.75–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Nd–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one Nd3+ atom to form distorted face-sharing ClCs4Nd square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Te4WCl6 by Materials Project

WTe4Cl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Te and two equivalent Cl1- atoms. There are a spread of Te–Te bond distances ranging from 2.74–3.11 Å. There are one shorter (3.55 Å) and one longer (3.80 Å) Te–Cl bond lengths. In the second Te site, Te is bonded in a 3-coordinate geometry to two Te and one Cl1- atom. The Te–Te bond length is 2.73 Å. The Te–Cl bond length is 3.42 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to two Te and two Cl1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.46 Å) and one longer (3.57 Å) Te–Cl bond lengths. In the fourth Te site, Te is bonded in a 1-coordinate geometry to two Te and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.65 Å) Te–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te 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 distorted single-bond geometry to one W6+ and two Te atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te atom.

36 MATERIALS SCIENCE↗
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Materials Data on ClF3 by Materials Project

ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ClF3 clusters. Cl is bonded in a T-shaped geometry to three F atoms. There are a spread of Cl–F bond distances ranging from 1.63–1.78 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5C2Cl9 by Materials Project

La5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.96–3.37 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and seven Cl1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Cl bond distances ranging from 2.89–3.41 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.88–3.51 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The La–C bond length is 2.35 Å. There are a spread of La–Cl bond distances ranging from 2.86–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) La–C bond lengths. There are a spread of La–Cl bond distances ranging from 2.88–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.48 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3(TeCl5)2 by Materials Project

Bi3(TeCl5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Bi3(TeCl5)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.27 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.03 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.51–3.05 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.18 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.08 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Bi+2.67+ and one Te1+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to one Bi+2.67+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TiCl6 by Materials Project

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.03–3.33 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 3.08–3.59 Å. In the third 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 3.07–3.75 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.31–2.50 Å. In the second Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Ti–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded to four K1+ atoms to form distorted corner-sharing ClK4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form distorted corner-sharing ClK3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.25–3.01 Å. There are one shorter (2.95 Å) and one longer (3.27 Å) Na–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.64 Å. Cl is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ga4Cl by Materials Project

La3Ga4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight equivalent Ga and two equivalent Cl atoms. There are a spread of La–Ga bond distances ranging from 3.23–3.45 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All La–Ga bond lengths are 3.23 Å. Both La–Cl bond lengths are 2.86 Å. Ga is bonded in a 9-coordinate geometry to six La and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. Cl is bonded to six La atoms to form corner-sharing ClLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbRu2Cl by Materials Project

NbRu2Cl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru and six equivalent Cl atoms. All Nb–Ru bond lengths are 2.74 Å. All Nb–Cl bond lengths are 3.17 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Cl atoms. All Ru–Cl bond lengths are 2.74 Å. Cl is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗