The crystal structure described by Cr3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. In the second Cr site, Cr(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. N(1) is bonded to two equivalent Cr(2) and four equivalent Cr(1) atoms to form a mixture of face, corner, and edge-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.776
_cell_length_b   5.179
_cell_length_c   7.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.435
_cell_formula_units_Z   4
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  0.388  0.603  0.835  1.0
  Cr  Cr1  1  0.112  0.103  0.665  1.0
  Cr  Cr2  1  0.112  0.397  0.335  1.0
  Cr  Cr3  1  0.388  0.897  0.165  1.0
  Cr  Cr4  1  0.612  0.397  0.165  1.0
  Cr  Cr5  1  0.888  0.897  0.335  1.0
  Cr  Cr6  1  0.888  0.603  0.665  1.0
  Cr  Cr7  1  0.612  0.103  0.835  1.0
  Cr  Cr8  1  0.931  0.750  0.000  1.0
  Cr  Cr9  1  0.569  0.250  0.500  1.0
  Cr  Cr10  1  0.069  0.250  0.000  1.0
  Cr  Cr11  1  0.431  0.750  0.500  1.0
  N  N12  1  0.251  0.547  0.108  1.0
  N  N13  1  0.249  0.047  0.392  1.0
  N  N14  1  0.249  0.453  0.608  1.0
  N  N15  1  0.251  0.953  0.892  1.0
  N  N16  1  0.749  0.453  0.892  1.0
  N  N17  1  0.751  0.953  0.608  1.0
  N  N18  1  0.751  0.547  0.392  1.0
  N  N19  1  0.749  0.047  0.108  1.0
[/CIF]
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The crystal structure described by Cr3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. In the second Cr site, Cr(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. N(1) is bonded to two equivalent Cr(2) and four equivalent Cr(1) atoms to form a mixture of face, corner, and edge-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.776
_cell_length_b   5.179
_cell_length_c   7.417
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.435
_cell_formula_units_Z   4
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  0.388  0.603  0.835  1.0
  Cr  Cr1  1  0.112  0.103  0.665  1.0
  Cr  Cr2  1  0.112  0.397  0.335  1.0
  Cr  Cr3  1  0.388  0.897  0.165  1.0
  Cr  Cr4  1  0.612  0.397  0.165  1.0
  Cr  Cr5  1  0.888  0.897  0.335  1.0
  Cr  Cr6  1  0.888  0.603  0.665  1.0
  Cr  Cr7  1  0.612  0.103  0.835  1.0
  Cr  Cr8  1  0.931  0.750  0.000  1.0
  Cr  Cr9  1  0.569  0.250  0.500  1.0
  Cr  Cr10  1  0.069  0.250  0.000  1.0
  Cr  Cr11  1  0.431  0.750  0.500  1.0
  N  N12  1  0.251  0.547  0.108  1.0
  N  N13  1  0.249  0.047  0.392  1.0
  N  N14  1  0.249  0.453  0.608  1.0
  N  N15  1  0.251  0.953  0.892  1.0
  N  N16  1  0.749  0.453  0.892  1.0
  N  N17  1  0.751  0.953  0.608  1.0
  N  N18  1  0.751  0.547  0.392  1.0
  N  N19  1  0.749  0.047  0.108  1.0
[/CIF]
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