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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Materials Data on Pd(CN2)2 by Materials Project
PdN2(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azanide;palladium(2+) molecules and eight hydrogen cyanide molecules.
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Materials Data on KP2W7O25 by Materials Project
KW7P2O25 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W+5.57+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.
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Materials Data on AlCoP2C2(NO4)2 by Materials Project
CoAlCP2NO8CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one CoAlCP2NO8 framework. In the CoAlCP2NO8 framework, Co1+ is bonded to one N3- and five O2- atoms to form distorted CoNO5 octahedra that share corners with two equivalent CoNO5 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Co–N bond length is 2.25 Å. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoNO5 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoNO5 octahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one CoNO5 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Co1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.
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Materials Data on SnCNCl3 by Materials Project
CNSn2Cl5CNCl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one cyanogen chloride molecule; one hydrogen cyanide molecule; and one Sn2Cl5 sheet oriented in the (1, 0, 0) direction. In the Sn2Cl5 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.34–2.63 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.60–2.86 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms.
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Materials Data on CuC2(NCl2)2 by Materials Project
CuCl4(CN)2 is Cubane-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
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Materials Data on SbC2N2F5 by Materials Project
CNCSbNF5 crystallizes in the orthorhombic C222_1 space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four CSbNF5 clusters. In each CSbNF5 cluster, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. Sb3+ is bonded in a distorted octahedral geometry to one N3- and five F1- atoms. The Sb–N bond length is 2.26 Å. There is one shorter (1.88 Å) and four longer (1.90 Å) Sb–F bond length. N3- is bonded in a 1-coordinate geometry to one C4+ and one Sb3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
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Materials Data on Zn4P3C3N3O13 by Materials Project
Zn4P3O13(CN)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six hydrogen cyanide molecules and one Zn4P3O13 framework. In the Zn4P3O13 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ 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 C2NClO by Materials Project
CNCOCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formyl chloride molecules and two hydrogen cyanide molecules.
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Materials Data on C3N4 by Materials Project
C3N4 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of three hydrogen cyanide molecules and one N2 ribbon oriented in the (0, 1, 0) direction. In the N2 ribbon, N3- is bonded in a distorted linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 2.13 Å.
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Materials Data on ZrPCN(OF)3 by Materials Project
ZrP(OF)3CN crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen cyanide molecules and one ZrP(OF)3 sheet oriented in the (0, 1, 0) direction. In the ZrP(OF)3 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Zr–O bond lengths are 2.22 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Zr–F bond lengths. In the second Zr3+ site, Zr3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.97 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom.
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Materials Data on C5N4O3 by Materials Project
CNC4(NO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four C4(NO)3 clusters. In each C4(NO)3 cluster, there are four inequivalent C+3.60+ sites. In the first C+3.60+ site, C+3.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.40 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C+3.60+ site, C+3.60+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. In the third C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the fourth C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+3.60+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom.
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Materials Data on CNClO4 by Materials Project
CNClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen cyanide molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
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Materials Data on C4NCl2 by Materials Project
CCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, four hydrogen cyanide molecules, and four methane molecules.
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Materials Data on MgB2H4C8(N4O)2 by Materials Project
MgC4H4(N2O)2(B)2(CN)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight boron molecules, sixteen hydrogen cyanide molecules, and four MgC4H4(N2O)2 clusters. In each MgC4H4(N2O)2 cluster, Mg2+ is bonded in an octahedral geometry to four equivalent N3- and two equivalent O2- atoms. All Mg–N bond lengths are 2.18 Å. Both Mg–O bond lengths are 2.06 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Mg2+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.
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Materials Data on BH4C4N5 by Materials Project
B(CN)4NH4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ammonium molecules, four boron molecules, and sixteen hydrogen cyanide molecules.
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Materials Data on MnC2S2(NO6)2 by Materials Project
Mn(SO6)2(CN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules and one Mn(SO6)2 cluster. In the Mn(SO6)2 cluster, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.78–1.98 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
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