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DOE OSTI · 1274712

Materials Data on H9C4Se2N by Materials Project

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Abstract

SeCNC3H9Se is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenocyanic acid molecules and four C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.95 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.10 Å. The C–Se bond length is 1.95 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. Se2- is bonded in a 3-coordinate geometry to three C+0.50- atoms.

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36 MATERIALS SCIENCEC-H-N-Secrystal structureH9C4Se2N

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2020-07-15. Materials Data on H9C4Se2N by Materials Project. https://doi.org/10.17188/1274712

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36 MATERIALS SCIENCE↗