The material described by Ca3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. N(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner, edge, and face-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. is represented by the CIF file [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.575
_cell_length_b   6.575
_cell_length_c   6.575
_cell_angle_alpha   56.047
_cell_angle_beta   56.047
_cell_angle_gamma   56.047
_symmetry_Int_Tables_number   1
_cell_volume   182.588
_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
  Ca  Ca0  1  0.750  0.451  0.049  1.0
  Ca  Ca1  1  0.049  0.750  0.451  1.0
  Ca  Ca2  1  0.451  0.049  0.750  1.0
  Ca  Ca3  1  0.951  0.250  0.549  1.0
  Ca  Ca4  1  0.250  0.549  0.951  1.0
  Ca  Ca5  1  0.549  0.951  0.250  1.0
  N  N6  1  0.854  0.854  0.854  1.0
  N  N7  1  0.646  0.646  0.646  1.0
  N  N8  1  0.146  0.146  0.146  1.0
  N  N9  1  0.354  0.354  0.354  1.0
[/CIF]
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The material described by Ca3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. N(1) is bonded to six equivalent Ca(1) atoms to form a mixture of distorted corner, edge, and face-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. is represented by the CIF file [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.575
_cell_length_b   6.575
_cell_length_c   6.575
_cell_angle_alpha   56.047
_cell_angle_beta   56.047
_cell_angle_gamma   56.047
_symmetry_Int_Tables_number   1
_cell_volume   182.588
_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
  Ca  Ca0  1  0.750  0.451  0.049  1.0
  Ca  Ca1  1  0.049  0.750  0.451  1.0
  Ca  Ca2  1  0.451  0.049  0.750  1.0
  Ca  Ca3  1  0.951  0.250  0.549  1.0
  Ca  Ca4  1  0.250  0.549  0.951  1.0
  Ca  Ca5  1  0.549  0.951  0.250  1.0
  N  N6  1  0.854  0.854  0.854  1.0
  N  N7  1  0.646  0.646  0.646  1.0
  N  N8  1  0.146  0.146  0.146  1.0
  N  N9  1  0.354  0.354  0.354  1.0
[/CIF]
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