The crystal structure described by Ca3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent N(1) atoms to form edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   3.854
_cell_length_c   6.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   89.197
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.667  0.333  0.334  1.0
  Ca  Ca2  1  0.333  0.667  0.666  1.0
  N  N3  1  0.667  0.333  0.771  1.0
  N  N4  1  0.333  0.667  0.229  1.0
[/CIF]
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The crystal structure described by Ca3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent N(1) atoms to form edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent N(1) atoms. N(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   3.854
_cell_length_c   6.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   89.197
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.667  0.333  0.334  1.0
  Ca  Ca2  1  0.333  0.667  0.666  1.0
  N  N3  1  0.667  0.333  0.771  1.0
  N  N4  1  0.333  0.667  0.229  1.0
[/CIF]
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