Materials Data on H6C(N3O)2 by Materials Project

Abstract

CH6(N3O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CH6(N3O)2 clusters. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.73 Å. In the fourth N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. The N–O bond length is 1.42 Å. In the fifth N1- site, N1- is bonded in a water-like geometry to two N1- atoms. The N–N bond length is 1.34 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to two N1- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N1- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.