The crystal structure described by CaIrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with six equivalent Ir(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Ir(1)N6 octahedra. The corner-sharing octahedral tilt angles are 12°. Ir(1) is bonded to six equivalent N(1) atoms to form distorted IrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Ir(1)N6 octahedra. The corner-sharing octahedral tilt angles are 12°. N(1) is bonded to three equivalent Ca(1) and three equivalent Ir(1) atoms to form a mixture of corner and edge-sharing NCa3Ir3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CaIrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.359
_cell_length_c   5.359
_cell_angle_alpha   35.839
_cell_angle_beta   35.839
_cell_angle_gamma   35.839
_symmetry_Int_Tables_number   1
_cell_volume   47.178
_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
  Ir  Ir1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.769  0.769  0.769  1.0
  N  N3  1  0.231  0.231  0.231  1.0
[/CIF]
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The crystal structure described by CaIrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with six equivalent Ir(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Ir(1)N6 octahedra. The corner-sharing octahedral tilt angles are 12°. Ir(1) is bonded to six equivalent N(1) atoms to form distorted IrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Ir(1)N6 octahedra. The corner-sharing octahedral tilt angles are 12°. N(1) is bonded to three equivalent Ca(1) and three equivalent Ir(1) atoms to form a mixture of corner and edge-sharing NCa3Ir3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CaIrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.359
_cell_length_c   5.359
_cell_angle_alpha   35.839
_cell_angle_beta   35.839
_cell_angle_gamma   35.839
_symmetry_Int_Tables_number   1
_cell_volume   47.178
_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
  Ir  Ir1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.769  0.769  0.769  1.0
  N  N3  1  0.231  0.231  0.231  1.0
[/CIF]
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