Materials Data on H5CN9O4 by Materials Project

Abstract

CN6H5CN9H5O4N3O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitramide molecules, four CN6H5 clusters, and four CN9H5O4 clusters. In each CN6H5 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.11- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N+0.11- sites. In the first N+0.11- site, N+0.11- is bonded in a 2-coordinate geometry to one C4+, one N+0.11-, and one H1+ atom. The N–N bond length is 1.37 Å. The N–H bond length is 1.05 Å. In the second N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There is one shorter (1.28 Å) and one longer (1.38 Å) N–N bond length. In the third N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one C4+ and two N+0.11- atoms. The N–N bond length is 1.37 Å. In the fourth N+0.11- site, N+0.11- is bonded in a distorted water-like geometry to one N+0.11- and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+0.11- site, N+0.11- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In each CN9H5O4 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.11- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are nine inequivalent N+0.11- sites. In the first N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There is one shorter (1.28 Å) and one longer (1.36 Å) N–N bond length. In the second N+0.11- site, N+0.11- is bonded in a 3-coordinate geometry to one C4+, one N+0.11-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+0.11- site, N+0.11- is bonded in a distorted water-like geometry to one N+0.11- and two H1+ atoms. The N–N bond length is 1.37 Å. Both N–H bond lengths are 1.02 Å. In the fourth N+0.11- site, N+0.11- is bonded in a distorted bent 120 degrees geometry to one N+0.11- and two O2- atoms. The N–N bond length is 1.37 Å. There is one shorter (1.24 Å) and one longer (1.27 Å) N–O bond length. In the fifth N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one C4+ and two N+0.11- atoms. The N–N bond length is 1.38 Å. In the sixth N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one N+0.11- and two O2- atoms. The N–N bond length is 1.38 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the seventh N+0.11- site, N+0.11- is bonded in a bent 120 degrees geometry to two N+0.11- atoms. In the eighth N+0.11- site, N+0.11- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the ninth N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.11- and one O2- atom. The H–O bond length is 1.69 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.11- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom.