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DOE OSTI · 1268412

Materials Data on H14C5(NO)2 by Materials Project

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Abstract

C5H14(NO)2 is beta Polonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C5H14(NO)2 clusters. there are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the fourth C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to two C+0.80- and two H1+ atoms. There is one shorter (1.06 Å) and one longer (1.09 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.57 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+0.80- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one C+0.80- and one H1+ atom.

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36 MATERIALS SCIENCEC-H-N-Ocrystal structureH14C5(NO)2

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2020-04-30. Materials Data on H14C5(NO)2 by Materials Project. https://doi.org/10.17188/1268412

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36 MATERIALS SCIENCE↗