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All sourcesNASA NTRSDOE OSTI
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 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 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↗