The compound described by CrN2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form corner-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form corner-sharing CrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.137
_cell_length_b   8.137
_cell_length_c   9.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   616.575
_cell_formula_units_Z   12
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  0.823  0.380  0.997  1.0
  Cr  Cr1  1  0.177  0.620  0.497  1.0
  Cr  Cr2  1  0.880  0.677  0.247  1.0
  Cr  Cr3  1  0.120  0.323  0.747  1.0
  Cr  Cr4  1  0.620  0.177  0.503  1.0
  Cr  Cr5  1  0.380  0.823  0.003  1.0
  Cr  Cr6  1  0.677  0.880  0.753  1.0
  Cr  Cr7  1  0.323  0.120  0.253  1.0
  Cr  Cr8  1  0.911  0.089  0.250  1.0
  Cr  Cr9  1  0.089  0.911  0.750  1.0
  Cr  Cr10  1  0.589  0.589  0.500  1.0
  Cr  Cr11  1  0.411  0.411  0.000  1.0
  N  N12  1  0.948  0.369  0.844  1.0
  N  N13  1  0.052  0.631  0.344  1.0
  N  N14  1  0.869  0.552  0.094  1.0
  N  N15  1  0.131  0.448  0.594  1.0
  N  N16  1  0.631  0.052  0.656  1.0
  N  N17  1  0.369  0.948  0.156  1.0
  N  N18  1  0.552  0.869  0.906  1.0
  N  N19  1  0.448  0.131  0.406  1.0
  N  N20  1  0.615  0.385  0.957  1.0
  N  N21  1  0.385  0.615  0.457  1.0
  N  N22  1  0.885  0.885  0.207  1.0
  N  N23  1  0.115  0.115  0.707  1.0
  N  N24  1  0.615  0.385  0.543  1.0
  N  N25  1  0.385  0.615  0.043  1.0
  N  N26  1  0.885  0.885  0.793  1.0
  N  N27  1  0.115  0.115  0.293  1.0
  N  N28  1  0.861  0.212  0.104  1.0
  N  N29  1  0.139  0.788  0.604  1.0
  N  N30  1  0.712  0.639  0.354  1.0
  N  N31  1  0.288  0.361  0.854  1.0
  N  N32  1  0.788  0.139  0.396  1.0
  N  N33  1  0.212  0.861  0.896  1.0
  N  N34  1  0.639  0.712  0.646  1.0
  N  N35  1  0.361  0.288  0.146  1.0
[/CIF]
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The compound described by CrN2 is Keatite structured and crystallizes in the tetragonal P4_32_12 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form corner-sharing CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form corner-sharing CrN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Cr(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Cr(1) and one Cr(2) atom. is represented by the CIF card [CIF]
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.137
_cell_length_b   8.137
_cell_length_c   9.312
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   616.575
_cell_formula_units_Z   12
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  0.823  0.380  0.997  1.0
  Cr  Cr1  1  0.177  0.620  0.497  1.0
  Cr  Cr2  1  0.880  0.677  0.247  1.0
  Cr  Cr3  1  0.120  0.323  0.747  1.0
  Cr  Cr4  1  0.620  0.177  0.503  1.0
  Cr  Cr5  1  0.380  0.823  0.003  1.0
  Cr  Cr6  1  0.677  0.880  0.753  1.0
  Cr  Cr7  1  0.323  0.120  0.253  1.0
  Cr  Cr8  1  0.911  0.089  0.250  1.0
  Cr  Cr9  1  0.089  0.911  0.750  1.0
  Cr  Cr10  1  0.589  0.589  0.500  1.0
  Cr  Cr11  1  0.411  0.411  0.000  1.0
  N  N12  1  0.948  0.369  0.844  1.0
  N  N13  1  0.052  0.631  0.344  1.0
  N  N14  1  0.869  0.552  0.094  1.0
  N  N15  1  0.131  0.448  0.594  1.0
  N  N16  1  0.631  0.052  0.656  1.0
  N  N17  1  0.369  0.948  0.156  1.0
  N  N18  1  0.552  0.869  0.906  1.0
  N  N19  1  0.448  0.131  0.406  1.0
  N  N20  1  0.615  0.385  0.957  1.0
  N  N21  1  0.385  0.615  0.457  1.0
  N  N22  1  0.885  0.885  0.207  1.0
  N  N23  1  0.115  0.115  0.707  1.0
  N  N24  1  0.615  0.385  0.543  1.0
  N  N25  1  0.385  0.615  0.043  1.0
  N  N26  1  0.885  0.885  0.793  1.0
  N  N27  1  0.115  0.115  0.293  1.0
  N  N28  1  0.861  0.212  0.104  1.0
  N  N29  1  0.139  0.788  0.604  1.0
  N  N30  1  0.712  0.639  0.354  1.0
  N  N31  1  0.288  0.361  0.854  1.0
  N  N32  1  0.788  0.139  0.396  1.0
  N  N33  1  0.212  0.861  0.896  1.0
  N  N34  1  0.639  0.712  0.646  1.0
  N  N35  1  0.361  0.288  0.146  1.0
[/CIF]
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