The material structure described by CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(3), one N(4), and one N(5) atom to form corner-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a bent 150 degrees geometry to two equivalent Cr(2) atoms. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF file [CIF]
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.778
_cell_length_b   7.778
_cell_length_c   7.804
_cell_angle_alpha   75.548
_cell_angle_beta   75.548
_cell_angle_gamma   119.922
_symmetry_Int_Tables_number   1
_cell_volume   354.722
_cell_formula_units_Z   8
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  0.751  0.966  0.574  1.0
  Cr  Cr1  1  0.034  0.249  0.926  1.0
  Cr  Cr2  1  0.249  0.034  0.426  1.0
  Cr  Cr3  1  0.966  0.751  0.074  1.0
  Cr  Cr4  1  0.338  0.652  0.037  1.0
  Cr  Cr5  1  0.348  0.662  0.463  1.0
  Cr  Cr6  1  0.662  0.348  0.963  1.0
  Cr  Cr7  1  0.652  0.338  0.537  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
  N  N10  1  0.376  0.624  0.250  1.0
  N  N11  1  0.624  0.376  0.750  1.0
  N  N12  1  0.602  0.836  0.458  1.0
  N  N13  1  0.164  0.398  0.042  1.0
  N  N14  1  0.398  0.164  0.542  1.0
  N  N15  1  0.836  0.602  0.958  1.0
  N  N16  1  0.588  0.807  0.825  1.0
  N  N17  1  0.193  0.412  0.675  1.0
  N  N18  1  0.412  0.193  0.175  1.0
  N  N19  1  0.807  0.588  0.325  1.0
  N  N20  1  0.785  0.216  0.980  1.0
  N  N21  1  0.784  0.215  0.520  1.0
  N  N22  1  0.215  0.784  0.020  1.0
  N  N23  1  0.216  0.785  0.480  1.0
[/CIF]
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The material structure described by CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(1), one N(3), one N(4), and one N(5) atom to form corner-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing CrN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a bent 150 degrees geometry to two equivalent Cr(2) atoms. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF file [CIF]
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.778
_cell_length_b   7.778
_cell_length_c   7.804
_cell_angle_alpha   75.548
_cell_angle_beta   75.548
_cell_angle_gamma   119.922
_symmetry_Int_Tables_number   1
_cell_volume   354.722
_cell_formula_units_Z   8
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  0.751  0.966  0.574  1.0
  Cr  Cr1  1  0.034  0.249  0.926  1.0
  Cr  Cr2  1  0.249  0.034  0.426  1.0
  Cr  Cr3  1  0.966  0.751  0.074  1.0
  Cr  Cr4  1  0.338  0.652  0.037  1.0
  Cr  Cr5  1  0.348  0.662  0.463  1.0
  Cr  Cr6  1  0.662  0.348  0.963  1.0
  Cr  Cr7  1  0.652  0.338  0.537  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
  N  N10  1  0.376  0.624  0.250  1.0
  N  N11  1  0.624  0.376  0.750  1.0
  N  N12  1  0.602  0.836  0.458  1.0
  N  N13  1  0.164  0.398  0.042  1.0
  N  N14  1  0.398  0.164  0.542  1.0
  N  N15  1  0.836  0.602  0.958  1.0
  N  N16  1  0.588  0.807  0.825  1.0
  N  N17  1  0.193  0.412  0.675  1.0
  N  N18  1  0.412  0.193  0.175  1.0
  N  N19  1  0.807  0.588  0.325  1.0
  N  N20  1  0.785  0.216  0.980  1.0
  N  N21  1  0.784  0.215  0.520  1.0
  N  N22  1  0.215  0.784  0.020  1.0
  N  N23  1  0.216  0.785  0.480  1.0
[/CIF]
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