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DOE OSTI2020

Materials Data on H5C2NO4 by Materials Project

C2H5NO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C2(NO)3 by Materials Project

C2NH7NH2NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four dimethylamine molecules, and four nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN4O3 by Materials Project

N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3N2O by Materials Project

(CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CN2O3 by Materials Project

CH6N2O3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 927397-39-5 molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N2- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5C2NO by Materials Project

CH3CONH2 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of eighteen formamide molecules and eighteen methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C2N2O5 by Materials Project

(NH4)2(CO2)2H2O crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four ammonium molecules, four formic acid molecules, and two water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C2N2O by Materials Project

C2H2N2O is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four formamide molecules and four hydrogen cyanide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3(NO)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4CN2O by Materials Project

CO(NH2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four CO(NH2)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.28–1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.12 Å) N–H bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C4N2O9 by Materials Project

(NH4)2(HC2O4)2H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and eight HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C3N4O3 by Materials Project

C3N4H6O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight triuret molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.24 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N3- site, N3- 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. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7C3N3O5 by Materials Project

(CNHO)3(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C2N7O6 by Materials Project

C2N5H9(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ac1nqwip molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗