The structure described by Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. Ca(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second N site, N(2) is bonded to six equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF card [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   9.902
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   747.406
_cell_formula_units_Z   8
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  0.044  0.272  0.007  1.0
  Ca  Ca1  1  0.272  0.735  0.228  1.0
  Ca  Ca2  1  0.765  0.037  0.493  1.0
  Ca  Ca3  1  0.456  0.463  0.228  1.0
  Ca  Ca4  1  0.228  0.456  0.463  1.0
  Ca  Ca5  1  0.272  0.007  0.044  1.0
  Ca  Ca6  1  0.228  0.272  0.735  1.0
  Ca  Ca7  1  0.037  0.493  0.765  1.0
  Ca  Ca8  1  0.493  0.765  0.037  1.0
  Ca  Ca9  1  0.735  0.228  0.272  1.0
  Ca  Ca10  1  0.007  0.044  0.272  1.0
  Ca  Ca11  1  0.463  0.228  0.456  1.0
  Ca  Ca12  1  0.963  0.507  0.235  1.0
  Ca  Ca13  1  0.772  0.728  0.265  1.0
  Ca  Ca14  1  0.728  0.993  0.956  1.0
  Ca  Ca15  1  0.772  0.544  0.537  1.0
  Ca  Ca16  1  0.544  0.537  0.772  1.0
  Ca  Ca17  1  0.235  0.963  0.507  1.0
  Ca  Ca18  1  0.728  0.265  0.772  1.0
  Ca  Ca19  1  0.956  0.728  0.993  1.0
  Ca  Ca20  1  0.507  0.235  0.963  1.0
  Ca  Ca21  1  0.265  0.772  0.728  1.0
  Ca  Ca22  1  0.993  0.956  0.728  1.0
  Ca  Ca23  1  0.537  0.772  0.544  1.0
  N  N24  1  0.250  0.710  0.460  1.0
  N  N25  1  0.040  0.750  0.790  1.0
  N  N26  1  0.790  0.040  0.750  1.0
  N  N27  1  0.460  0.250  0.710  1.0
  N  N28  1  0.710  0.460  0.250  1.0
  N  N29  1  0.750  0.790  0.040  1.0
  N  N30  1  0.750  0.290  0.540  1.0
  N  N31  1  0.960  0.250  0.210  1.0
  N  N32  1  0.210  0.960  0.250  1.0
  N  N33  1  0.540  0.750  0.290  1.0
  N  N34  1  0.290  0.540  0.750  1.0
  N  N35  1  0.250  0.210  0.960  1.0
  N  N36  1  0.000  0.500  0.000  1.0
  N  N37  1  0.500  0.000  0.000  1.0
  N  N38  1  0.000  0.000  0.500  1.0
  N  N39  1  0.500  0.500  0.500  1.0
[/CIF]
.
The structure described by Ca3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. Ca(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second N site, N(2) is bonded to six equivalent Ca(1) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF card [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   9.902
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   747.406
_cell_formula_units_Z   8
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  0.044  0.272  0.007  1.0
  Ca  Ca1  1  0.272  0.735  0.228  1.0
  Ca  Ca2  1  0.765  0.037  0.493  1.0
  Ca  Ca3  1  0.456  0.463  0.228  1.0
  Ca  Ca4  1  0.228  0.456  0.463  1.0
  Ca  Ca5  1  0.272  0.007  0.044  1.0
  Ca  Ca6  1  0.228  0.272  0.735  1.0
  Ca  Ca7  1  0.037  0.493  0.765  1.0
  Ca  Ca8  1  0.493  0.765  0.037  1.0
  Ca  Ca9  1  0.735  0.228  0.272  1.0
  Ca  Ca10  1  0.007  0.044  0.272  1.0
  Ca  Ca11  1  0.463  0.228  0.456  1.0
  Ca  Ca12  1  0.963  0.507  0.235  1.0
  Ca  Ca13  1  0.772  0.728  0.265  1.0
  Ca  Ca14  1  0.728  0.993  0.956  1.0
  Ca  Ca15  1  0.772  0.544  0.537  1.0
  Ca  Ca16  1  0.544  0.537  0.772  1.0
  Ca  Ca17  1  0.235  0.963  0.507  1.0
  Ca  Ca18  1  0.728  0.265  0.772  1.0
  Ca  Ca19  1  0.956  0.728  0.993  1.0
  Ca  Ca20  1  0.507  0.235  0.963  1.0
  Ca  Ca21  1  0.265  0.772  0.728  1.0
  Ca  Ca22  1  0.993  0.956  0.728  1.0
  Ca  Ca23  1  0.537  0.772  0.544  1.0
  N  N24  1  0.250  0.710  0.460  1.0
  N  N25  1  0.040  0.750  0.790  1.0
  N  N26  1  0.790  0.040  0.750  1.0
  N  N27  1  0.460  0.250  0.710  1.0
  N  N28  1  0.710  0.460  0.250  1.0
  N  N29  1  0.750  0.790  0.040  1.0
  N  N30  1  0.750  0.290  0.540  1.0
  N  N31  1  0.960  0.250  0.210  1.0
  N  N32  1  0.210  0.960  0.250  1.0
  N  N33  1  0.540  0.750  0.290  1.0
  N  N34  1  0.290  0.540  0.750  1.0
  N  N35  1  0.250  0.210  0.960  1.0
  N  N36  1  0.000  0.500  0.000  1.0
  N  N37  1  0.500  0.000  0.000  1.0
  N  N38  1  0.000  0.000  0.500  1.0
  N  N39  1  0.500  0.500  0.500  1.0
[/CIF]
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