The material structure described by NiCrN2 is H-Phase structured and crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to six equivalent N(1) atoms to form distorted CrN6 pentagonal pyramids that share corners with six equivalent Ni(1)N6 octahedra, edges with six equivalent Ni(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 3-4°. Ni(1) is bonded to six equivalent N(1) atoms to form NiN6 octahedra that share corners with six equivalent Cr(1)N6 pentagonal pyramids, edges with six equivalent Ni(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Cr(1) and three equivalent Ni(1) atoms to form a mixture of edge, corner, and face-sharing NCr3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_CrNiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.764
_cell_length_b   2.754
_cell_length_c   10.049
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.122
_symmetry_Int_Tables_number   1
_cell_volume   66.159
_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
  Cr  Cr0  1  0.345  0.691  0.250  1.0
  Cr  Cr1  1  0.655  0.309  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.679  0.359  0.131  1.0
  N  N5  1  0.321  0.641  0.869  1.0
  N  N6  1  0.321  0.641  0.631  1.0
  N  N7  1  0.679  0.359  0.369  1.0
[/CIF]
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The material structure described by NiCrN2 is H-Phase structured and crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to six equivalent N(1) atoms to form distorted CrN6 pentagonal pyramids that share corners with six equivalent Ni(1)N6 octahedra, edges with six equivalent Ni(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 3-4°. Ni(1) is bonded to six equivalent N(1) atoms to form NiN6 octahedra that share corners with six equivalent Cr(1)N6 pentagonal pyramids, edges with six equivalent Ni(1)N6 octahedra, and edges with six equivalent Cr(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Cr(1) and three equivalent Ni(1) atoms to form a mixture of edge, corner, and face-sharing NCr3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_CrNiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.764
_cell_length_b   2.754
_cell_length_c   10.049
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.122
_symmetry_Int_Tables_number   1
_cell_volume   66.159
_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
  Cr  Cr0  1  0.345  0.691  0.250  1.0
  Cr  Cr1  1  0.655  0.309  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.679  0.359  0.131  1.0
  N  N5  1  0.321  0.641  0.869  1.0
  N  N6  1  0.321  0.641  0.631  1.0
  N  N7  1  0.679  0.359  0.369  1.0
[/CIF]
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