Materials Data on H8C3(NO)4 by Materials Project

Abstract

C3H8(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3H8(NO)4 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.43 Å. In the second C4+ site, C4+ 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. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.28 Å. The N–O bond length is 1.27 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.29 Å. The N–O bond length is 1.26 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom.