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DOE OSTI · 1701016

Materials Data on K2CuH4 by Materials Project

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Abstract

K2CuH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of K–H bond distances ranging from 2.66–3.10 Å. Cu2+ is bonded to six H1- atoms to form corner-sharing CuH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.66 Å) and four longer (1.94 Å) Cu–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing HK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureCu-H-KK2CuH4

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2020-05-02. Materials Data on K2CuH4 by Materials Project. https://doi.org/10.17188/1701016

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