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DOE OSTI · 1298624

Materials Data on BaY2Cl8 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCEBa-Cl-YBaY2Cl8crystal structure

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2020-07-15. Materials Data on BaY2Cl8 by Materials Project. https://doi.org/10.17188/1298624

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