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DOE OSTI · 1355443

Materials Data on Cs2YbH4 by Materials Project

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Abstract

Cs2YbH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Yb2+ is bonded to six H1- atoms to form corner-sharing YbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.33 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Yb2+ atom to form a mixture of distorted corner and edge-sharing HCs5Yb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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36 MATERIALS SCIENCEcrystal structureCs-H-YbCs2YbH4

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2020-07-23. Materials Data on Cs2YbH4 by Materials Project. https://doi.org/10.17188/1355443

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