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DOE OSTI2020

Materials Data on La14C14Cl9 by Materials Project

La14C14Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.21 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–3.01 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.78 Å. There are a spread of La–Cl bond distances ranging from 3.12–3.51 Å. In the fourth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.45–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.93–3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–2.94 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 2.95–3.30 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.43–3.03 Å. There are a spread of La–Cl bond distances ranging from 3.06–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.13–3.22 Å. In the ninth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.85 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.26 Å. In the tenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.64–2.82 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of La–C bond distances ranging from 2.44–2.76 Å. There are one shorter (3.11 Å) and one longer (3.28 Å) La–Cl bond lengths. In the twelfth La3+ site, La3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.46–2.80 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.25 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.65–2.86 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.42–2.94 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.32 Å. There are fourteen inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the second C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 68°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the seventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. The C–C bond length is 1.36 Å. In the twelfth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the thirteenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five La3+ and one C+2.36- atom. In the fourteenth C+2.36- site, C+2.36- is bonded to five La3+ and one C+2.36- atom to form distorted corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 67°. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one hydrogen hydrate molecule, one ClO4 cluster, and three H3OClO4 clusters. In the ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H3OClO4 cluster, there are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZr12B2I5Cl23 by Materials Project

SrZr12B2I5Cl23 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to two I1- and five Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.37 Å) Sr–I bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.87–3.04 Å. There are twelve inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. The Zr–B bond length is 2.33 Å. There are one shorter (2.95 Å) and one longer (3.30 Å) Zr–I bond lengths. There are two shorter (2.51 Å) and one longer (2.64 Å) Zr–Cl bond lengths. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.62 Å. In the third Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. The Zr–B bond length is 2.30 Å. The Zr–I bond length is 3.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.56 Å. In the fourth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.27 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.57 Å. In the fifth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Zr–B bond length is 2.30 Å. The Zr–I bond length is 3.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.59 Å. In the sixth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. The Zr–B bond length is 2.30 Å. The Zr–I bond length is 3.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.57 Å. In the seventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.38 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.60 Å. In the eighth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.63 Å. In the ninth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form a mixture of distorted edge and corner-sharing ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.63 Å. In the tenth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. The Zr–B bond length is 2.31 Å. The Zr–I bond length is 3.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.51–2.63 Å. In the eleventh Zr+2.17+ site, Zr+2.17+ is bonded to one B, two I1-, and three Cl1- atoms to form distorted ZrBI2Cl3 octahedra that share corners with three ZrBICl4 octahedra and edges with four ZrBI2Cl3 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. The Zr–B bond length is 2.33 Å. There are one shorter (2.92 Å) and one longer (3.25 Å) Zr–I bond lengths. There are a spread of Zr–Cl bond distances ranging from 2.50–2.65 Å. In the twelfth Zr+2.17+ site, Zr+2.17+ is bonded to one B, one I1-, and four Cl1- atoms to form distorted ZrBICl4 octahedra that share corners with three ZrBI2Cl3 octahedra and edges with four ZrBICl4 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. The Zr–B bond length is 2.32 Å. The Zr–I bond length is 3.26 Å. There are one shorter (2.55 Å) and three longer (2.56 Å) Zr–Cl bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. In the second B site, B is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Sr2+ and three Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Sr2+, two Zr+2.17+, and one Cl1- atom. The I–Cl bond length is 3.50 Å. There are twenty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ and one I1- atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two Zr+2.17+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two Zr+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two Zr+2.17+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two Zr+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr+2.17+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two Zr+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClOF3 by Materials Project

OClF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four OClF3 clusters. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.88 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. In two of the OClF3 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. Cl is bonded in a see-saw-like geometry to one O and three F atoms. There are a spread of Cl–F bond distances ranging from 1.67–1.83 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 Ba9La5Cl33 by Materials Project

Ba9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.73 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.52 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.07–3.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.22–3.55 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.63 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.19 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.85 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.20 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.99 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–2.95 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa4 tetrahedra and edges with four ClBa3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form distorted ClBa2La2 tetrahedra that share corners with ten ClBa3La tetrahedra and edges with four ClBa4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Ba2+ and one La3+ atom to form distorted ClBa3La tetrahedra that share corners with eleven ClBa3La tetrahedra and edges with five ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9La5Cl33 by Materials Project

Ca9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.90–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.85–3.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.19 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.88–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.78–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 3.00–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.87–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.77–3.02 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ca–Cl bond distances ranging from 2.86–3.24 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.22 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.12 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.85–2.96 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Ca2+ and two equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ClCa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form distorted ClCa4 tetrahedra that share corners with eight ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of distorted corner and edge-sharing ClCa4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with nine ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with three ClCa4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing ClCa3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form distorted ClCa3La tetrahedra that share corners with ten ClCa3La tetrahedra and edges with five ClCa2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing ClCa3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Cl1- site, Cl1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing ClCa4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9La5Cl33 by Materials Project

Sr9La5Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.08–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.03–3.46 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.25 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.41 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.08 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.10–3.49 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.65 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.62 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.16 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.81–3.00 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–2.93 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the eleventh Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClSr2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and two La3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the nineteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Sr2+ and two La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to two Sr2+ and two La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr4 tetrahedra and edges with four ClSr3La tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the twenty-ninth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr2La2 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClSr3La tetrahedra. In the thirty-first Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form distorted ClSr2La2 tetrahedra that share corners with ten ClSr3La tetrahedra and edges with four ClSr4 tetrahedra. In the thirty-second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirty-third Cl1- site, Cl1- is bonded to three Sr2+ and one La3+ atom to form distorted ClSr3La tetrahedra that share corners with eleven ClSr3La tetrahedra and edges with five ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd14Cl33 by Materials Project

Nd14Cl33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Nd+2.36+ sites. In the first Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.26 Å. In the second Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.93–3.31 Å. In the third Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.85–3.09 Å. In the fourth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.94–3.34 Å. In the fifth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.86–3.34 Å. In the sixth Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.85–3.01 Å. In the seventh Nd+2.36+ site, Nd+2.36+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–2.98 Å. In the eighth Nd+2.36+ site, Nd+2.36+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.82–3.11 Å. In the ninth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–3.24 Å. In the tenth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.25 Å. In the eleventh Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.97–3.22 Å. In the twelfth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.84–3.32 Å. In the thirteenth Nd+2.36+ site, Nd+2.36+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.84–3.48 Å. In the fourteenth Nd+2.36+ site, Nd+2.36+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–3.05 Å. There are thirty-three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the ninth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the fifteenth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.36+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twentieth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of corner and edge-sharing ClNd4 tetrahedra. In the twenty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the twenty-third Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-fourth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.36+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the twenty-ninth Cl1- site, Cl1- is bonded to four Nd+2.36+ atoms to form a mixture of distorted corner and edge-sharing ClNd4 tetrahedra. In the thirtieth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.36+ atoms. In the thirty-first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd+2.36+ atoms. In the thirty-second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Nd+2.36+ atoms. In the thirty-third Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Nd+2.36+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO2)2 by Materials Project

NiO4NiCl4NiO4ClO2ClO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 67952-07-2 molecule, one oxygen molecule, one NiCl4 cluster, one NiO4 cluster, and one NiO4Cl cluster. In the NiCl4 cluster, Ni is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.19 Å) Ni–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the NiO4 cluster, Ni is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.60 Å) and one longer (1.95 Å) Ni–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the NiO4Cl cluster, Ni is bonded in a T-shaped geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGaCl4 by Materials Project

GaAlCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaAlCl4 clusters. Ga is bonded in a 1-coordinate geometry to two Cl atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Ga–Cl bond lengths. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga and one Al atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one Ga and one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsErTa6Cl18 by Materials Project

CsErTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Lu7CCl18 by Materials Project

Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with nine LuCl6 octahedra, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent LuCCl5 octahedra, and faces with three equivalent LuCCl5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.87 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to one C and five Cl atoms to form LuCCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two LuCl6 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent LuCCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Lu–C bond length is 2.49 Å. There are a spread of Lu–Cl bond distances ranging from 2.59–2.73 Å. In the second Lu site, Lu is bonded to six equivalent Cl atoms to form LuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent LuCCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. All Lu–Cl bond lengths are 2.62 Å. C is bonded in an octahedral geometry to six equivalent Lu atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Cs and two equivalent Lu atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Lu atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Zr6BeCl18 by Materials Project

Ba3BeZr6Cl18 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Cl atoms. There are three shorter (3.14 Å) and six longer (3.56 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded to six equivalent Cl atoms to form distorted BaCl6 octahedra that share corners with six equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–Cl bond lengths are 3.18 Å. Be is bonded in an octahedral geometry to six equivalent Zr atoms. All Be–Zr bond lengths are 2.35 Å. Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one BaCl6 octahedra, a cornercorner with one ZrBeCl5 octahedra, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two Ba and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ta6PbCl18 by Materials Project

Cs2PbTa6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent TaCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent TaCl5 square pyramids, and faces with three equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cs–Cl bond distances ranging from 3.59–3.78 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent TaCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3RuCl3 by Materials Project

Pr3RuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to one Ru and six Cl atoms. The Pr–Ru bond length is 3.19 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.36 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to three equivalent Ru and four Cl atoms. There are two shorter (2.79 Å) and one longer (3.24 Å) Pr–Ru bond lengths. There are two shorter (3.20 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and four Cl atoms. Both Pr–Ru bond lengths are 2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.14 Å. Ru is bonded in a 6-coordinate geometry to six Pr atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the second Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids. In the third Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KICl4 by Materials Project

KICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.66 Å. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.48–2.64 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one I atom. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to two equivalent K and one I atom. In the third Cl site, Cl is bonded in a water-like geometry to one K and one I atom. In the fourth Cl site, Cl is bonded to three equivalent K and one I atom to form a mixture of corner and edge-sharing ClK3I trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO2 by Materials Project

AgO2Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a square co-planar geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.90 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗