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DOE OSTI · 1266641

Materials Data on CsHCO2 by Materials Project

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Abstract

HCO2Cs crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded to eight O2- atoms to form a mixture of face, edge, and corner-sharing CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.20–3.32 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one C2+ atom.

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36 MATERIALS SCIENCEC-Cs-H-Ocrystal structureCsHCO2

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2020-07-18. Materials Data on CsHCO2 by Materials Project. https://doi.org/10.17188/1266641

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