Materials Data on H6CNClO by Materials Project

CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to one H+0.67+ atom.