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DOE OSTI · 1203999

Materials Data on BaGdCl5 by Materials Project

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Abstract

BaGdCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Gd tetrahedra.

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36 MATERIALS SCIENCEBa-Cl-GdBaGdCl5crystal structure

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2020-07-15. Materials Data on BaGdCl5 by Materials Project. https://doi.org/10.17188/1203999

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