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DOE OSTI · 1270403

Materials Data on TlHCO2 by Materials Project

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Abstract

TlCHO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–2.86 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 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 distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom.

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36 MATERIALS SCIENCEC-H-O-Tlcrystal structureTlHCO2

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2020-07-18. Materials Data on TlHCO2 by Materials Project. https://doi.org/10.17188/1270403

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36 MATERIALS SCIENCE↗