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DOE OSTI2020

Materials Data on BaYCl5 by Materials Project

BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent YCl6 octahedra, edges with two equivalent YCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–Cl bond distances ranging from 3.06–3.28 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with two equivalent YCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.70 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.74–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCl5 by Materials Project

BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.13–3.36 Å. In the second 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 3.13–3.39 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of edge and corner-sharing ClBa3Y tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cl12 by Materials Project

Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.00–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.58–2.78 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing ClBa3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y5Cl19 by Materials Project

Ba2Y5Cl19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.97–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to five Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.97–3.77 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Y–Cl bond distances ranging from 2.61–2.69 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Y–Cl bond distances ranging from 2.62–2.70 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Y–Cl bond distances ranging from 2.63–2.70 Å. In the fifth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Y–Cl bond distances ranging from 2.61–2.67 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCl5 by Materials Project

BaYCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.59–2.74 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Y–Cl bond distances ranging from 2.61–2.74 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cl12 by Materials Project

Ba3Y2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Cl1- atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. There are a spread of Ba–Cl bond distances ranging from 3.13–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.22 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.65–3.04 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2Y2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.03–3.40 Å. In the second 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 3.12–3.29 Å. Y3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.66–3.07 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3Cl11 by Materials Project

BaY3Cl11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 trigonal pyramids that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2Cl12 by Materials Project

Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.64 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 3.16–3.67 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.59–2.77 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y5Cl19 by Materials Project

Ba2Y5Cl19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are two shorter (2.94 Å) and two longer (2.97 Å) Ba–Cl bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of Y–Cl bond distances ranging from 2.60–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–33°. There are a spread of Y–Cl bond distances ranging from 2.62–2.70 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Y–Cl bond distances ranging from 2.65–2.69 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY3Cl11 by Materials Project

BaY3Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 2.87–3.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.64 Å) and four longer (2.67 Å) Y–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. Both Cl–Y bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.03–3.28 Å. In the second 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 3.03–3.45 Å. Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.65–2.72 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCl7 by Materials Project

Ba2YCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with two equivalent YCl6 pentagonal pyramids and edges with two equivalent YCl6 pentagonal pyramids. There are a spread of Ba–Cl bond distances ranging from 2.93–3.23 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 pentagonal pyramids that share corners with two equivalent BaCl7 pentagonal bipyramids and edges with two equivalent BaCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.66–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y7Cl25 by Materials Project

Ba2Y7Cl25 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–29°. There are a spread of Y–Cl bond distances ranging from 2.62–2.69 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Y–Cl bond distances ranging from 2.65–2.69 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Y–Cl bond distances ranging from 2.62–2.67 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.68 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2Cl8 by Materials Project

BaY2Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.29 Å. Y3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.45–2.76 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY4Cl14 by Materials Project

BaY4Cl14 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form BaCl4 tetrahedra that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Ba–Cl bond distances ranging from 2.91–2.98 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Y–Cl bond distances ranging from 2.64–2.67 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Y–Cl bond distances ranging from 2.62–2.69 Å. In the fourth Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Y–Cl bond distances ranging from 2.64–2.69 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.

36 MATERIALS SCIENCE↗