Materials Data on H4C(N2O)2 by Materials Project

Abstract

CH4(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of four CH4(N2O)2 ribbons oriented in the (-1, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. There are four inequivalent N1- sites. In the first 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 second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The N–O bond length is 1.36 Å. In the third N1- site, N1- 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. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.06 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. 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 distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1- and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one O2- atom.