The material described by Cr3IrN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to four equivalent Ir(1) and two equivalent N(1) atoms. In the second Cr site, Cr(2) is bonded in a linear geometry to four equivalent Ir(1) and two equivalent N(1) atoms. Ir(1) is bonded to four equivalent Cr(1) and eight equivalent Cr(2) atoms to form IrCr12 cuboctahedra that share corners with twelve equivalent Ir(1)Cr12 cuboctahedra, faces with six equivalent Ir(1)Cr12 cuboctahedra, and faces with eight equivalent N(1)Cr6 octahedra. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form NCr6 octahedra that share corners with six equivalent N(1)Cr6 octahedra and faces with eight equivalent Ir(1)Cr12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3IrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.876
_cell_length_c   3.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   58.491
_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
  Cr  Cr0  1  0.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Cr3IrN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to four equivalent Ir(1) and two equivalent N(1) atoms. In the second Cr site, Cr(2) is bonded in a linear geometry to four equivalent Ir(1) and two equivalent N(1) atoms. Ir(1) is bonded to four equivalent Cr(1) and eight equivalent Cr(2) atoms to form IrCr12 cuboctahedra that share corners with twelve equivalent Ir(1)Cr12 cuboctahedra, faces with six equivalent Ir(1)Cr12 cuboctahedra, and faces with eight equivalent N(1)Cr6 octahedra. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form NCr6 octahedra that share corners with six equivalent N(1)Cr6 octahedra and faces with eight equivalent Ir(1)Cr12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3IrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.876
_cell_length_c   3.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   58.491
_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
  Cr  Cr0  1  0.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.500  0.500  0.500  1.0
[/CIF]
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