The material structure described by CaHfN2 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 Hf(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ca(1) and three equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NCa3Hf3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHfN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   32.235
_cell_angle_beta   32.235
_cell_angle_gamma   32.235
_symmetry_Int_Tables_number   1
_cell_volume   51.891
_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
  Hf  Hf1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.763  0.763  0.763  1.0
  N  N3  1  0.237  0.237  0.237  1.0
[/CIF]
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The material structure described by CaHfN2 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 Hf(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Hf(1) is bonded to six equivalent N(1) atoms to form HfN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ca(1) and three equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NCa3Hf3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHfN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   32.235
_cell_angle_beta   32.235
_cell_angle_gamma   32.235
_symmetry_Int_Tables_number   1
_cell_volume   51.891
_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
  Hf  Hf1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.763  0.763  0.763  1.0
  N  N3  1  0.237  0.237  0.237  1.0
[/CIF]
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