Materials Data on H6CN4O by Materials Project
CH6N4O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbohydrazide molecules. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two equivalent H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one C4+ atom.