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DOE OSTI2020

Materials Data on K3ErCl6 by Materials Project

K3ErCl6 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 3.14–3.71 Å. In the second 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 3.04–3.62 Å. In the third 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 3.24–3.50 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.61 Å) and two longer (2.66 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.62–2.65 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 Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ga4Cl by Materials Project

Ce3Ga4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to eight equivalent Ga and two equivalent Cl atoms. There are a spread of Ce–Ga bond distances ranging from 3.11–3.41 Å. Both Ce–Cl bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All Ce–Ga bond lengths are 3.14 Å. Both Ce–Cl bond lengths are 2.78 Å. Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.71 Å) Ga–Ga bond lengths. Cl is bonded to six Ce atoms to form corner-sharing ClCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5NCl2 by Materials Project

Li5NCl2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. Both Li–N bond lengths are 2.14 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.08 Å. There are one shorter (2.33 Å) and two longer (2.47 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing LiN2Cl2 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. Both Li–Cl bond lengths are 2.51 Å. In the fourth Li1+ site, Li1+ is bonded to one N3- and three Cl1- atoms to form a mixture of corner and edge-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (2.33 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Li–N bond lengths are 2.12 Å. There are one shorter (2.45 Å) and one longer (2.58 Å) Li–Cl bond lengths. N3- is bonded in a body-centered cubic geometry to eight Li1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3IrCl6 by Materials Project

K3IrCl6 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 3.18–3.49 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 3.09–3.79 Å. In the third 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 3.26–3.64 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.38 Å. In the second Ir3+ site, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK(ClO4)2 by Materials Project

CsK(O4Cl)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to fourteen O atoms. There are twelve shorter (3.42 Å) and two longer (3.71 Å) Cs–O bond lengths. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.84 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one K, and 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 Cs and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Cl3O7F by Materials Project

Bi6O7Cl3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.82 Å. Both Bi–Cl bond lengths are 3.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two shorter (3.17 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three equivalent O2-, four Cl1-, and one F1- atom. There are one shorter (2.24 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two shorter (3.15 Å) and two longer (3.28 Å) Bi–Cl bond lengths. The Bi–F bond length is 2.37 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. Both Bi–F bond lengths are 2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.36 Å. There are two shorter (3.13 Å) and two longer (3.28 Å) Bi–Cl bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. Both Bi–Cl bond lengths are 3.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KClO3 by Materials Project

KClO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.21 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a 2-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Nb3Cl7O5 by Materials Project

Rb2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–4.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.18 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Cl1- atom. The O–Cl bond length is 3.09 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent Rb1+, two equivalent Nb5+, and four O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTe2ClO5 by Materials Project

HoTe2O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HoTe2O5Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.36 Å. The Ho–Cl bond length is 2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.55 Å. The Te–Cl bond length is 3.20 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. The Te–Cl bond length is 3.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.92–2.35 Å. The Te–Cl bond length is 3.01 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. The Te–Cl bond length is 3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hg3S2Cl5O6 by Materials Project

K3Hg3S2O6Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. The K–Cl bond length is 3.44 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.85 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.51 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hg–Cl bond distances ranging from 2.36–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 2.49–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNb3Cl7O2 by Materials Project

TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 1.86 Å. There are two shorter (2.44 Å) and two longer (2.59 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 2.01 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Ti–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. The Nb–O bond length is 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.63 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. The Nb–O bond length is 2.06 Å. There are a spread of Nb–Cl bond distances ranging from 2.45–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with four NbCl4O square pyramids and edges with two TiCl4O2 octahedra. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.48–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Nb+2.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAuCl6 by Materials Project

AuBiCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.18 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–3.07 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaTmCl6 by Materials Project

Rb2NaTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four TmCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.78–3.80 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. In the second Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5C2Cl9 by Materials Project

Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ 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) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ 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) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C3- and six Cl1- atoms to form a mixture of distorted edge and corner-sharing PrCCl6 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.83–3.14 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReCl4 by Materials Project

CsReCl4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.95 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.99 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl3NiCl12 by Materials Project

NaNiAl3Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with four AlCl4 tetrahedra and an edgeedge with one AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.81–3.13 Å. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share edges with three AlCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.42–2.45 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NiCl6 octahedra and an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the third Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReBrCl3 by Materials Project

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrCl3 by Materials Project

RbCrCl3 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.72 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 3.45–3.98 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.83 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.83 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.40–2.80 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗