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DOE OSTI · 1748115

Materials Data on C7I3N4 by Materials Project

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Abstract

C14N8I3(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C14N8I3 clusters and two I clusters. In each C14N8I3 cluster, there are seven inequivalent C+2.14+ sites. In the first C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.59 Å. In the second C+2.14+ site, C+2.14+ is bonded in a distorted bent 150 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the third C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the fourth C+2.14+ site, C+2.14+ is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.39 Å) C–N bond length. In the fifth C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the sixth C+2.14+ site, C+2.14+ is bonded in a distorted trigonal planar geometry to two N3- and one I1- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–I bond length is 2.11 Å. In the seventh C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.14+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three C+2.14+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 3.55 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one C+2.14+ and one I1- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.88 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.

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36 MATERIALS SCIENCEC-I-NC7I3N4crystal structure

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2020-04-29. Materials Data on C7I3N4 by Materials Project. https://doi.org/10.17188/1748115

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36 MATERIALS SCIENCE↗