The crystal structure described by Sn3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent N(1) atoms to form SnN6 octahedra that share corners with six equivalent Sn(2)N4 tetrahedra and edges with six equivalent Sn(1)N6 octahedra. In the second Sn site, Sn(2) is bonded to four equivalent N(1) atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. N(1) is bonded to one Sn(2) and three equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing NSn4 trigonal pyramids. is represented by the CIF card [CIF]
data_Sn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.398
_cell_length_b   6.398
_cell_length_c   6.398
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   185.182
_cell_formula_units_Z   2
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
  Sn  Sn0  1  0.500  0.000  0.500  1.0
  Sn  Sn1  1  0.000  0.500  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.500  1.0
  Sn  Sn4  1  0.875  0.875  0.875  1.0
  Sn  Sn5  1  0.125  0.125  0.125  1.0
  N  N6  1  0.741  0.741  0.741  1.0
  N  N7  1  0.259  0.259  0.723  1.0
  N  N8  1  0.259  0.723  0.259  1.0
  N  N9  1  0.723  0.259  0.259  1.0
  N  N10  1  0.741  0.277  0.741  1.0
  N  N11  1  0.277  0.741  0.741  1.0
  N  N12  1  0.259  0.259  0.259  1.0
  N  N13  1  0.741  0.741  0.277  1.0
[/CIF]
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The crystal structure described by Sn3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent N(1) atoms to form SnN6 octahedra that share corners with six equivalent Sn(2)N4 tetrahedra and edges with six equivalent Sn(1)N6 octahedra. In the second Sn site, Sn(2) is bonded to four equivalent N(1) atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. N(1) is bonded to one Sn(2) and three equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing NSn4 trigonal pyramids. is represented by the CIF card [CIF]
data_Sn3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.398
_cell_length_b   6.398
_cell_length_c   6.398
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   185.182
_cell_formula_units_Z   2
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
  Sn  Sn0  1  0.500  0.000  0.500  1.0
  Sn  Sn1  1  0.000  0.500  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.500  1.0
  Sn  Sn4  1  0.875  0.875  0.875  1.0
  Sn  Sn5  1  0.125  0.125  0.125  1.0
  N  N6  1  0.741  0.741  0.741  1.0
  N  N7  1  0.259  0.259  0.723  1.0
  N  N8  1  0.259  0.723  0.259  1.0
  N  N9  1  0.723  0.259  0.259  1.0
  N  N10  1  0.741  0.277  0.741  1.0
  N  N11  1  0.277  0.741  0.741  1.0
  N  N12  1  0.259  0.259  0.259  1.0
  N  N13  1  0.741  0.741  0.277  1.0
[/CIF]
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