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DOE OSTI · 1652053

Materials Data on H9C3SeN3 by Materials Project

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Abstract

(C3H9Se)2(N2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight triazane molecules and eight C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ 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 second C+0.67+ site, C+0.67+ 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 third C+0.67+ site, C+0.67+ 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 1.96 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a 6-coordinate geometry to three C+0.67+ atoms.

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36 MATERIALS SCIENCEC-H-N-Secrystal structureH9C3SeN3

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2020-04-30. Materials Data on H9C3SeN3 by Materials Project. https://doi.org/10.17188/1652053

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36 MATERIALS SCIENCE↗