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DOE OSTI · 1199501

Materials Data on LiYb2Cl5 by Materials Project

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Abstract

LiYb2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.72–3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Yb2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form distorted edge-sharing ClYb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Yb2+ atoms.

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36 MATERIALS SCIENCECl-Li-Ybcrystal structureLiYb2Cl5

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2020-07-15. Materials Data on LiYb2Cl5 by Materials Project. https://doi.org/10.17188/1199501

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