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All sourcesNASA NTRSDOE OSTI
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 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↗