Materials Data on H5CN3 by Materials Project
CN3H5 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen guanidinium molecules. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.