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DOE OSTI2020

Materials Data on ReRuCl2 by Materials Project

ReRuCl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Re–Cl bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Ru–Cl bond lengths are 2.66 Å. Cl is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuRe2Cl by Materials Project

Re2CuCl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded to four equivalent Cu and four equivalent Cl atoms to form a mixture of distorted edge, corner, and face-sharing ReCu4Cl4 tetrahedra. All Re–Cu bond lengths are 2.62 Å. All Re–Cl bond lengths are 2.62 Å. Cu is bonded in a 8-coordinate geometry to eight equivalent Re and six equivalent Cl atoms. All Cu–Cl bond lengths are 3.02 Å. Cl is bonded in a body-centered cubic geometry to eight equivalent Re and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2ReCl by Materials Project

Be2ReCl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Re atoms. All Be–Be bond lengths are 2.53 Å. All Be–Re bond lengths are 2.53 Å. In the second Be site, Be is bonded to four equivalent Be and four equivalent Cl atoms to form edge-sharing BeBe4Cl4 tetrahedra. All Be–Cl bond lengths are 2.53 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Cl atoms. All Re–Cl bond lengths are 2.53 Å. Cl is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH12(ClO7)2 by Materials Project

Hg(H2O)6(ClO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one Hg(H2O)6 cluster. In each ClO4 cluster, there are two 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. Cl is bonded in a tetrahedral geometry to four O atoms. In the Hg(H2O)6 cluster, Hg is bonded in an octahedral geometry to six equivalent O atoms. All Hg–O bond lengths are 2.40 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Hg and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3VH8(Cl3O2)2 by Materials Project

Cs3VH8(O2Cl3)2 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.48 Å) and four longer (3.56 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.81 Å. V3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All V–O bond lengths are 2.03 Å. Both V–Cl bond lengths are 2.41 Å. There are two 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- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6,8,8,10,10-decachloro-1,3,5,7,9,2,4,6,8,10-pentazapentaphosphecane-2,4,6,8,10-pentaium molecules. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.57 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuAg7As4ClO14 by Materials Project

Ag7CuAs4O14Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.33–2.94 Å. The Ag–Cl bond length is 2.59 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.04 Å. In the fourth Ag1+ site, Ag1+ is bonded to four O2- and one Cl1- atom to form distorted AgClO4 trigonal bipyramids that share corners with four AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.56 Å. The Ag–Cl bond length is 2.64 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.44–2.54 Å. The Ag–Cl bond length is 2.84 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.78 Å. The Ag–Cl bond length is 2.68 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ag–O bond distances ranging from 2.47–3.15 Å. The Ag–Cl bond length is 2.74 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one AgClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.71–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one AgClO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.71–1.81 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one AgClO4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent AgClO4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two Ag1+, one Cu2+, and one As5+ atom to form distorted corner-sharing OCuAg2As tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one As5+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAs2Pb8Cl5O9 by Materials Project

CuClPb8As2O9Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two copper;dichlorocopper molecules and one Pb8As2O9Cl4 framework. In the Pb8As2O9Cl4 framework, there are five inequivalent Pb2+ sites. In the first 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 2.32–2.72 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.32 Å) and two longer (3.41 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–Cl bond distances ranging from 3.26–3.42 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.84 Å. There are a spread of Pb–Cl bond distances ranging from 3.13–3.52 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.34 Å) and two longer (3.38 Å) Pb–Cl bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.81 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms.

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 to five Cl1- atoms to form distorted KCl5 square pyramids that share corners with three equivalent TiCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one KCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of K–Cl bond distances ranging from 2.92–3.57 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 3.11–3.80 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share a cornercorner with one TiCl6 octahedra, corners with four equivalent KCl6 pentagonal pyramids, corners with two equivalent KCl5 square pyramids, and an edgeedge with one KCl5 square pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Cl bond distances ranging from 3.14–3.52 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Ti–Cl bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids and corners with six equivalent KCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.36–2.50 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three K1+ and one Ti3+ atom. In the fifth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing ClK3Ti tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5C2Cl9 by Materials Project

Ce5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to one C3- and five Cl1- atoms. The Ce–C bond length is 2.37 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.29 Å. In the second Ce3+ site, Ce3+ is bonded to two C3- and five Cl1- atoms to form distorted corner-sharing CeC2Cl5 pentagonal bipyramids. There are one shorter (2.43 Å) and one longer (2.50 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.13 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.49 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.90–3.37 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Ce–C bond length is 2.39 Å. There are a spread of Ce–Cl bond distances ranging from 2.77–3.28 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ 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 Ce3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to four Ce3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Ce3+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb2Cl9 by Materials Project

Cs3Sb2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–4.01 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 two equivalent SbCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.93 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one SbCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six SbCl6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cs–Cl bond distances ranging from 3.80–4.04 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent SbCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sb–Cl bond distances ranging from 2.54–2.87 Å. In the second Sb3+ site, Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sb–Cl bond distances ranging from 2.49–2.94 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing ClCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ce5Cl18 by Materials Project

Na3Ce5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.04 Å) and three longer (3.11 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.17 Å) Na–Cl bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.91–3.00 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.94 Å) and three longer (2.97 Å) Ce–Cl bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.92 Å) and three longer (3.00 Å) Ce–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Ce3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Ce2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd5Cl18 by Materials Project

Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.01 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.20 Å) Na–Cl bond lengths. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.88–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.90 Å) and three longer (3.00 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr5Cl18 by Materials Project

Na3Pr5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.02 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSm2Cl6 by Materials Project

NaSm2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.90–3.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.96 Å) and three longer (2.98 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.97 Å) and three longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–3.22 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–3.26 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Sm+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3ErCl6 by Materials Project

Li3ErCl6 is Ilmenite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, edges with two equivalent ErCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–Cl bond distances ranging from 2.47–2.85 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, an edgeedge with one ErCl6 octahedra, edges with three equivalent LiCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (2.46 Å) and four longer (2.61 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, an edgeedge with one ErCl6 octahedra, and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–Cl bond distances ranging from 2.54–2.75 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with twelve LiCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are three shorter (2.63 Å) and three longer (2.65 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Er–Cl bond lengths are 2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEu2Cl6 by Materials Project

NaEu2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.90 Å) and three longer (2.91 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.92 Å) and three longer (2.93 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.75–3.44 Å. There are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.99–3.07 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.97–3.03 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one Na1+ and three Eu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ClNaEu3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one Na1+ and three Eu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ClNaEu3 tetrahedra. In the third Cl1- site, Cl1- is bonded to one Na1+ and three Eu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ClNaEu3 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Eu+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Eu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ClNaEu3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Eu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ClNaEu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Si3N5ClO by Materials Project

Ba3Si3N5OCl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.11 Å. The Ba–O bond length is 2.94 Å. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five N3-, two equivalent O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.15 Å. There are one shorter (2.84 Å) and one longer (3.33 Å) Ba–O bond lengths. There are one shorter (3.20 Å) and one longer (3.28 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.23 Å. The Ba–O bond length is 3.30 Å. There are one shorter (3.21 Å) and one longer (3.46 Å) Ba–Cl bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Si4+ atoms. O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to six Ba2+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗