The material structure described by Na3GaN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted linear geometry to two equivalent N(1) atoms. In the second Na site, Na(2) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing NaN4 tetrahedra. Ga(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Na(1), four equivalent Na(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NNa5Ga octahedra. The corner-sharing octahedral tilt angles range from 7-69°. is represented by the CIF card [CIF]
data_Na3GaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.543
_cell_length_b   8.100
_cell_length_c   12.678
_cell_angle_alpha   90.000
_cell_angle_beta   137.902
_cell_angle_gamma   118.297
_symmetry_Int_Tables_number   1
_cell_volume   415.913
_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  0.000  0.500  0.375  1.0
  Na  Na1  1  0.000  0.000  0.875  1.0
  Na  Na2  1  0.000  0.500  0.125  1.0
  Na  Na3  1  0.000  0.000  0.125  1.0
  Na  Na4  1  0.533  0.500  0.516  1.0
  Na  Na5  1  0.467  0.500  0.984  1.0
  Na  Na6  1  0.533  0.000  0.266  1.0
  Na  Na7  1  0.467  0.000  0.734  1.0
  Na  Na8  1  0.467  0.967  0.984  1.0
  Na  Na9  1  0.533  0.033  0.516  1.0
  Na  Na10  1  0.467  0.467  0.734  1.0
  Na  Na11  1  0.533  0.533  0.266  1.0
  Ga  Ga12  1  0.000  0.500  0.613  1.0
  Ga  Ga13  1  0.000  0.000  0.637  1.0
  Ga  Ga14  1  0.000  0.500  0.887  1.0
  Ga  Ga15  1  0.000  0.000  0.363  1.0
  N  N16  1  0.436  0.718  0.822  1.0
  N  N17  1  0.564  0.282  0.386  1.0
  N  N18  1  0.436  0.218  0.864  1.0
  N  N19  1  0.564  0.782  0.428  1.0
  N  N20  1  0.000  0.282  0.896  1.0
  N  N21  1  0.000  0.718  0.896  1.0
  N  N22  1  0.000  0.782  0.354  1.0
  N  N23  1  0.000  0.218  0.354  1.0
[/CIF]
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The material structure described by Na3GaN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted linear geometry to two equivalent N(1) atoms. In the second Na site, Na(2) is bonded to four equivalent N(1) atoms to form a mixture of corner and edge-sharing NaN4 tetrahedra. Ga(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Na(1), four equivalent Na(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NNa5Ga octahedra. The corner-sharing octahedral tilt angles range from 7-69°. is represented by the CIF card [CIF]
data_Na3GaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.543
_cell_length_b   8.100
_cell_length_c   12.678
_cell_angle_alpha   90.000
_cell_angle_beta   137.902
_cell_angle_gamma   118.297
_symmetry_Int_Tables_number   1
_cell_volume   415.913
_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  0.000  0.500  0.375  1.0
  Na  Na1  1  0.000  0.000  0.875  1.0
  Na  Na2  1  0.000  0.500  0.125  1.0
  Na  Na3  1  0.000  0.000  0.125  1.0
  Na  Na4  1  0.533  0.500  0.516  1.0
  Na  Na5  1  0.467  0.500  0.984  1.0
  Na  Na6  1  0.533  0.000  0.266  1.0
  Na  Na7  1  0.467  0.000  0.734  1.0
  Na  Na8  1  0.467  0.967  0.984  1.0
  Na  Na9  1  0.533  0.033  0.516  1.0
  Na  Na10  1  0.467  0.467  0.734  1.0
  Na  Na11  1  0.533  0.533  0.266  1.0
  Ga  Ga12  1  0.000  0.500  0.613  1.0
  Ga  Ga13  1  0.000  0.000  0.637  1.0
  Ga  Ga14  1  0.000  0.500  0.887  1.0
  Ga  Ga15  1  0.000  0.000  0.363  1.0
  N  N16  1  0.436  0.718  0.822  1.0
  N  N17  1  0.564  0.282  0.386  1.0
  N  N18  1  0.436  0.218  0.864  1.0
  N  N19  1  0.564  0.782  0.428  1.0
  N  N20  1  0.000  0.282  0.896  1.0
  N  N21  1  0.000  0.718  0.896  1.0
  N  N22  1  0.000  0.782  0.354  1.0
  N  N23  1  0.000  0.218  0.354  1.0
[/CIF]
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