Materials Data on Ba2Y5Cl19 by Materials Project

Abstract

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.