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DOE OSTI · 1301527

Materials Data on BaLa2Cl8 by Materials Project

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Abstract

BaLa2Cl8 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 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

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36 MATERIALS SCIENCEBa-Cl-LaBaLa2Cl8crystal structure

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2020-05-01. Materials Data on BaLa2Cl8 by Materials Project. https://doi.org/10.17188/1301527

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