The crystal structure described by Ba3(CrN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one Ba(2), three equivalent Ba(1), and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(CrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.719
_cell_length_b   8.972
_cell_length_c   5.781
_cell_angle_alpha   90.000
_cell_angle_beta   91.543
_cell_angle_gamma   125.535
_symmetry_Int_Tables_number   1
_cell_volume   325.614
_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
  Ba  Ba0  1  0.257  0.997  0.059  1.0
  Ba  Ba1  1  0.743  0.741  0.441  1.0
  Ba  Ba2  1  0.743  0.003  0.941  1.0
  Ba  Ba3  1  0.257  0.259  0.559  1.0
  Ba  Ba4  1  0.000  0.599  0.750  1.0
  Ba  Ba5  1  0.000  0.401  0.250  1.0
  Cr  Cr6  1  0.572  0.163  0.561  1.0
  Cr  Cr7  1  0.428  0.591  0.939  1.0
  Cr  Cr8  1  0.428  0.837  0.439  1.0
  Cr  Cr9  1  0.572  0.409  0.061  1.0
  N  N10  1  0.292  0.951  0.534  1.0
  N  N11  1  0.708  0.659  0.966  1.0
  N  N12  1  0.708  0.049  0.466  1.0
  N  N13  1  0.292  0.341  0.034  1.0
  N  N14  1  0.614  0.276  0.850  1.0
  N  N15  1  0.386  0.662  0.650  1.0
  N  N16  1  0.386  0.724  0.150  1.0
  N  N17  1  0.614  0.338  0.350  1.0
[/CIF]
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The crystal structure described by Ba3(CrN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Cr(1) atoms. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one Ba(2), three equivalent Ba(1), and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(CrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.719
_cell_length_b   8.972
_cell_length_c   5.781
_cell_angle_alpha   90.000
_cell_angle_beta   91.543
_cell_angle_gamma   125.535
_symmetry_Int_Tables_number   1
_cell_volume   325.614
_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
  Ba  Ba0  1  0.257  0.997  0.059  1.0
  Ba  Ba1  1  0.743  0.741  0.441  1.0
  Ba  Ba2  1  0.743  0.003  0.941  1.0
  Ba  Ba3  1  0.257  0.259  0.559  1.0
  Ba  Ba4  1  0.000  0.599  0.750  1.0
  Ba  Ba5  1  0.000  0.401  0.250  1.0
  Cr  Cr6  1  0.572  0.163  0.561  1.0
  Cr  Cr7  1  0.428  0.591  0.939  1.0
  Cr  Cr8  1  0.428  0.837  0.439  1.0
  Cr  Cr9  1  0.572  0.409  0.061  1.0
  N  N10  1  0.292  0.951  0.534  1.0
  N  N11  1  0.708  0.659  0.966  1.0
  N  N12  1  0.708  0.049  0.466  1.0
  N  N13  1  0.292  0.341  0.034  1.0
  N  N14  1  0.614  0.276  0.850  1.0
  N  N15  1  0.386  0.662  0.650  1.0
  N  N16  1  0.386  0.724  0.150  1.0
  N  N17  1  0.614  0.338  0.350  1.0
[/CIF]
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