The material described by NaCN2H crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted corner, face, and edge-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 5-coordinate geometry to four equivalent Na(1) and one C(1) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one C(1), and one H(1) atom. H(1) is bonded in a single-bond geometry to one N(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.577
_cell_length_b   6.515
_cell_length_c   10.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.457
_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
  Na  Na0  1  0.238  0.500  0.250  1.0
  Na  Na1  1  0.762  0.000  0.750  1.0
  Na  Na2  1  0.762  0.500  0.750  1.0
  Na  Na3  1  0.238  0.000  0.250  1.0
  H  H4  1  0.161  0.750  0.917  1.0
  H  H5  1  0.839  0.250  0.083  1.0
  H  H6  1  0.161  0.250  0.583  1.0
  H  H7  1  0.839  0.750  0.417  1.0
  C  C8  1  0.791  0.750  0.047  1.0
  C  C9  1  0.209  0.250  0.953  1.0
  C  C10  1  0.791  0.250  0.453  1.0
  C  C11  1  0.209  0.750  0.547  1.0
  N  N12  1  0.696  0.750  0.157  1.0
  N  N13  1  0.304  0.250  0.843  1.0
  N  N14  1  0.696  0.250  0.343  1.0
  N  N15  1  0.304  0.750  0.657  1.0
  N  N16  1  0.876  0.750  0.928  1.0
  N  N17  1  0.124  0.250  0.072  1.0
  N  N18  1  0.876  0.250  0.572  1.0
  N  N19  1  0.124  0.750  0.428  1.0
[/CIF]
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The material described by NaCN2H crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form a mixture of distorted corner, face, and edge-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 5-coordinate geometry to four equivalent Na(1) and one C(1) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one C(1), and one H(1) atom. H(1) is bonded in a single-bond geometry to one N(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.577
_cell_length_b   6.515
_cell_length_c   10.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.457
_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
  Na  Na0  1  0.238  0.500  0.250  1.0
  Na  Na1  1  0.762  0.000  0.750  1.0
  Na  Na2  1  0.762  0.500  0.750  1.0
  Na  Na3  1  0.238  0.000  0.250  1.0
  H  H4  1  0.161  0.750  0.917  1.0
  H  H5  1  0.839  0.250  0.083  1.0
  H  H6  1  0.161  0.250  0.583  1.0
  H  H7  1  0.839  0.750  0.417  1.0
  C  C8  1  0.791  0.750  0.047  1.0
  C  C9  1  0.209  0.250  0.953  1.0
  C  C10  1  0.791  0.250  0.453  1.0
  C  C11  1  0.209  0.750  0.547  1.0
  N  N12  1  0.696  0.750  0.157  1.0
  N  N13  1  0.304  0.250  0.843  1.0
  N  N14  1  0.696  0.250  0.343  1.0
  N  N15  1  0.304  0.750  0.657  1.0
  N  N16  1  0.876  0.750  0.928  1.0
  N  N17  1  0.124  0.250  0.072  1.0
  N  N18  1  0.876  0.250  0.572  1.0
  N  N19  1  0.124  0.750  0.428  1.0
[/CIF]
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