Materials Data on H6CNF by Materials Project

Abstract

CNH6F is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6F clusters. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 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- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.08 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.53 Å. 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 C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a single-bond geometry to one H1+ atom.