The material described by CsC2N3 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal P3_121 space group. Cs(1) is bonded to six equivalent N(2) atoms to form distorted edge-sharing CsN6 octahedra. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one C(1) atom. is represented by the CIF file [CIF]
data_CsC2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.896
_cell_length_b   4.896
_cell_length_c   23.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   487.500
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.000  0.301  0.667  1.0
  Cs  Cs1  1  0.301  0.000  0.333  1.0
  Cs  Cs2  1  0.699  0.699  0.000  1.0
  C  C3  1  0.980  0.282  0.216  1.0
  C  C4  1  0.302  0.020  0.883  1.0
  C  C5  1  0.718  0.698  0.550  1.0
  C  C6  1  0.020  0.302  0.117  1.0
  C  C7  1  0.282  0.980  0.784  1.0
  C  C8  1  0.698  0.718  0.450  1.0
  N  N9  1  0.000  0.181  0.167  1.0
  N  N10  1  0.181  0.000  0.833  1.0
  N  N11  1  0.819  0.819  0.500  1.0
  N  N12  1  0.962  0.344  0.265  1.0
  N  N13  1  0.382  0.038  0.931  1.0
  N  N14  1  0.656  0.618  0.598  1.0
  N  N15  1  0.038  0.382  0.069  1.0
  N  N16  1  0.344  0.962  0.735  1.0
  N  N17  1  0.618  0.656  0.402  1.0
[/CIF]
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The material described by CsC2N3 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal P3_121 space group. Cs(1) is bonded to six equivalent N(2) atoms to form distorted edge-sharing CsN6 octahedra. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one C(1) atom. is represented by the CIF file [CIF]
data_CsC2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.896
_cell_length_b   4.896
_cell_length_c   23.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   487.500
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.000  0.301  0.667  1.0
  Cs  Cs1  1  0.301  0.000  0.333  1.0
  Cs  Cs2  1  0.699  0.699  0.000  1.0
  C  C3  1  0.980  0.282  0.216  1.0
  C  C4  1  0.302  0.020  0.883  1.0
  C  C5  1  0.718  0.698  0.550  1.0
  C  C6  1  0.020  0.302  0.117  1.0
  C  C7  1  0.282  0.980  0.784  1.0
  C  C8  1  0.698  0.718  0.450  1.0
  N  N9  1  0.000  0.181  0.167  1.0
  N  N10  1  0.181  0.000  0.833  1.0
  N  N11  1  0.819  0.819  0.500  1.0
  N  N12  1  0.962  0.344  0.265  1.0
  N  N13  1  0.382  0.038  0.931  1.0
  N  N14  1  0.656  0.618  0.598  1.0
  N  N15  1  0.038  0.382  0.069  1.0
  N  N16  1  0.344  0.962  0.735  1.0
  N  N17  1  0.618  0.656  0.402  1.0
[/CIF]
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