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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is Hg_xSn structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trimethylamine molecules. there are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. N3- is bonded in a distorted T-shaped geometry to three C1+ atoms.

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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of eight methane molecules and two CN sheets oriented in the (0, 0, 1) direction. In each CN sheet, C1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All C–N bond lengths are 1.40 Å. N3- is bonded in a trigonal planar geometry to three equivalent C1+ atoms.

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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight methane molecules, one C4N cluster, and one C2N framework. In the C4N cluster, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a square co-planar geometry to four equivalent C1+ atoms. In the C2N framework, there are nine inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the third C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fourth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fifth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the sixth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the seventh C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the eighth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the ninth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six C1+ atoms.

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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N is BCT5 structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ethanamine, n-methylene- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ atom. The C–C bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.22 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms.

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DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 is Hittorf-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CN sheets oriented in the (0, 0, 1) direction and one N2 sheet oriented in the (0, 0, 1) direction. In each CN sheet, C4+ is bonded in a trigonal non-coplanar geometry to three equivalent N2- atoms. All C–N bond lengths are 1.46 Å. N2- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms. In the N2 sheet, N2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N2- atoms. All N–N bond lengths are 1.54 Å.

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DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one CN2 sheet oriented in the (0, 0, 1) direction. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.47 Å. N2- is bonded in a distorted water-like geometry to two equivalent C4+ atoms.

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DOE OSTI2020

Materials Data on C11N4 by Materials Project

C11N4 crystallizes in the tetragonal P-42m space group. The structure is two-dimensional and consists of six methane molecules and one C5N4 sheet oriented in the (0, 0, 1) direction. In the C5N4 sheet, there are two inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.50 Å. In the second C+1.09+ site, C+1.09+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All C–N bond lengths are 1.47 Å. N3- is bonded in a trigonal non-coplanar geometry to three C+1.09+ atoms.

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Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two cyanide nitrogen molecules. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.36 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on C3N by Materials Project

C3N is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 3-coordinate geometry to three C1+ atoms.

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DOE OSTI2020

Materials Data on C4N3 by Materials Project

C(CN)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen dimethylamine molecules and thirty-two hydrogen cyanide molecules.

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DOE OSTI2020

Materials Data on C3N2 by Materials Project

C3N2 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.

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DOE OSTI2020

Materials Data on C11N4 by Materials Project

C11N4 crystallizes in the orthorhombic P222 space group. The structure is two-dimensional and consists of six methane molecules and one C5N4 sheet oriented in the (0, 0, 1) direction. In the C5N4 sheet, there are three inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a water-like geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.54 Å. In the second C+1.09+ site, C+1.09+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All C–N bond lengths are 1.48 Å. In the third C+1.09+ site, C+1.09+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.49 Å. N3- is bonded in a trigonal non-coplanar geometry to three C+1.09+ atoms.

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DOE OSTI2020

Materials Data on C3N2 by Materials Project

C3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.

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Materials Data on CN2 by Materials Project

CN2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N2- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.35 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom.

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Materials Data on CN by Materials Project

C(CN)2CN2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;formonitrile molecules, eight hydrogen cyanide molecules, and four methane molecules.

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Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one C3N4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.48 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.

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DOE OSTI2020

Materials Data on C3N by Materials Project

C3N crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of eight methane molecules; two tetramethylammonium molecules; one C2N ribbon oriented in the (0, 0, 1) direction; and two CN ribbons oriented in the (0, 0, 1) direction. In the C2N ribbon, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent C1+ and two equivalent N3- atoms. Both N–N bond lengths are 2.46 Å. In the second N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. In each CN ribbon, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a linear geometry to two equivalent C1+ atoms.

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