Materials Data on Ba2Y5Cl19 by Materials Project

Abstract

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.