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DOE OSTI · 1736663

Materials Data on CuH9C5NO5 by Materials Project

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Abstract

CuC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CuC5NH9O5 cluster. Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.25 Å. There are five inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ 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. In the second C+0.40+ site, C+0.40+ 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. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C+0.40+ atoms. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C+0.40+ atom.

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36 MATERIALS SCIENCEC-Cu-H-N-Ocrystal structureCuH9C5NO5

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2020-05-05. Materials Data on CuH9C5NO5 by Materials Project. https://doi.org/10.17188/1736663

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36 MATERIALS SCIENCE↗