The material described by NNCs crystallizes in the tetragonal P4/mbm space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded in a body-centered cubic geometry to eight equivalent Cs(1) atoms. In the second N site, N(1) is bonded to four equivalent Cs(1) and two equivalent N(2) atoms to form distorted edge-sharing NCs4N2 octahedra. In the third N site, N(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one N(1) atom. is represented by the CIF file [CIF]
data_CsN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.517
_cell_length_b   8.517
_cell_length_c   4.372
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.155
_cell_formula_units_Z   4
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  0.717  0.217  0.500  1.0
  Cs  Cs1  1  0.283  0.783  0.500  1.0
  Cs  Cs2  1  0.217  0.283  0.500  1.0
  Cs  Cs3  1  0.783  0.717  0.500  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.000  1.0
  N  N6  1  0.099  0.599  0.000  1.0
  N  N7  1  0.901  0.401  0.000  1.0
  N  N8  1  0.599  0.901  0.000  1.0
  N  N9  1  0.401  0.099  0.000  1.0
  N  N10  1  0.500  0.500  0.000  1.0
  N  N11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by NNCs crystallizes in the tetragonal P4/mbm space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded in a body-centered cubic geometry to eight equivalent Cs(1) atoms. In the second N site, N(1) is bonded to four equivalent Cs(1) and two equivalent N(2) atoms to form distorted edge-sharing NCs4N2 octahedra. In the third N site, N(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one N(1) atom. is represented by the CIF file [CIF]
data_CsN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.517
_cell_length_b   8.517
_cell_length_c   4.372
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.155
_cell_formula_units_Z   4
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  0.717  0.217  0.500  1.0
  Cs  Cs1  1  0.283  0.783  0.500  1.0
  Cs  Cs2  1  0.217  0.283  0.500  1.0
  Cs  Cs3  1  0.783  0.717  0.500  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.000  0.500  0.000  1.0
  N  N6  1  0.099  0.599  0.000  1.0
  N  N7  1  0.901  0.401  0.000  1.0
  N  N8  1  0.599  0.901  0.000  1.0
  N  N9  1  0.401  0.099  0.000  1.0
  N  N10  1  0.500  0.500  0.000  1.0
  N  N11  1  0.000  0.000  0.000  1.0
[/CIF]
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