The material structure described by Na5(CN2)3 crystallizes in the cubic Im-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent N(1) atoms to form face-sharing NaN6 octahedra. In the second Na site, Na(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 25°. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Na(2), and one C(1) atom. is represented by the CIF file [CIF]
data_Na5(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   6.278
_cell_length_c   6.278
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   190.520
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  N  N8  1  0.671  0.671  0.000  1.0
  N  N9  1  0.329  0.000  0.329  1.0
  N  N10  1  0.000  0.329  0.329  1.0
  N  N11  1  0.329  0.329  0.000  1.0
  N  N12  1  0.671  0.000  0.671  1.0
  N  N13  1  0.000  0.671  0.671  1.0
[/CIF]
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The material structure described by Na5(CN2)3 crystallizes in the cubic Im-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent N(1) atoms to form face-sharing NaN6 octahedra. In the second Na site, Na(2) is bonded to six equivalent N(1) atoms to form a mixture of distorted edge, face, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 25°. C(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Na(2), and one C(1) atom. is represented by the CIF file [CIF]
data_Na5(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.278
_cell_length_b   6.278
_cell_length_c   6.278
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   190.520
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.000  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.500  0.000  0.500  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  N  N8  1  0.671  0.671  0.000  1.0
  N  N9  1  0.329  0.000  0.329  1.0
  N  N10  1  0.000  0.329  0.329  1.0
  N  N11  1  0.329  0.329  0.000  1.0
  N  N12  1  0.671  0.000  0.671  1.0
  N  N13  1  0.000  0.671  0.671  1.0
[/CIF]
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