The material structure described by CaZrN2 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 Zr(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ca(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing NCa3Zr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.924
_cell_length_c   5.924
_cell_angle_alpha   32.486
_cell_angle_beta   32.486
_cell_angle_gamma   32.486
_symmetry_Int_Tables_number   1
_cell_volume   53.332
_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
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.762  0.762  0.762  1.0
  N  N3  1  0.238  0.238  0.238  1.0
[/CIF]
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The material structure described by CaZrN2 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 Zr(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ca(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing NCa3Zr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.924
_cell_length_b   5.924
_cell_length_c   5.924
_cell_angle_alpha   32.486
_cell_angle_beta   32.486
_cell_angle_gamma   32.486
_symmetry_Int_Tables_number   1
_cell_volume   53.332
_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
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.762  0.762  0.762  1.0
  N  N3  1  0.238  0.238  0.238  1.0
[/CIF]
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