The crystal structure described by BaCrN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) 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(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Cr(1) atoms. In the second N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing NBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 25-54°. is represented by the CIF card [CIF]
data_BaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.468
_cell_length_b   6.468
_cell_length_c   7.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.914
_symmetry_Int_Tables_number   1
_cell_volume   265.092
_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
  Ba  Ba0  1  0.841  0.159  0.560  1.0
  Ba  Ba1  1  0.159  0.841  0.440  1.0
  Ba  Ba2  1  0.659  0.341  0.060  1.0
  Ba  Ba3  1  0.341  0.659  0.940  1.0
  Cr  Cr4  1  0.551  0.449  0.636  1.0
  Cr  Cr5  1  0.449  0.551  0.364  1.0
  Cr  Cr6  1  0.949  0.051  0.136  1.0
  Cr  Cr7  1  0.051  0.949  0.864  1.0
  N  N8  1  0.894  0.106  0.911  1.0
  N  N9  1  0.106  0.894  0.089  1.0
  N  N10  1  0.606  0.394  0.411  1.0
  N  N11  1  0.394  0.606  0.589  1.0
  N  N12  1  0.343  0.157  0.750  1.0
  N  N13  1  0.157  0.343  0.250  1.0
  N  N14  1  0.657  0.843  0.250  1.0
  N  N15  1  0.843  0.657  0.750  1.0
[/CIF]
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The crystal structure described by BaCrN2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) 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(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Cr(1) atoms. In the second N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing NBa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 25-54°. is represented by the CIF card [CIF]
data_BaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.468
_cell_length_b   6.468
_cell_length_c   7.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.914
_symmetry_Int_Tables_number   1
_cell_volume   265.092
_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
  Ba  Ba0  1  0.841  0.159  0.560  1.0
  Ba  Ba1  1  0.159  0.841  0.440  1.0
  Ba  Ba2  1  0.659  0.341  0.060  1.0
  Ba  Ba3  1  0.341  0.659  0.940  1.0
  Cr  Cr4  1  0.551  0.449  0.636  1.0
  Cr  Cr5  1  0.449  0.551  0.364  1.0
  Cr  Cr6  1  0.949  0.051  0.136  1.0
  Cr  Cr7  1  0.051  0.949  0.864  1.0
  N  N8  1  0.894  0.106  0.911  1.0
  N  N9  1  0.106  0.894  0.089  1.0
  N  N10  1  0.606  0.394  0.411  1.0
  N  N11  1  0.394  0.606  0.589  1.0
  N  N12  1  0.343  0.157  0.750  1.0
  N  N13  1  0.157  0.343  0.250  1.0
  N  N14  1  0.657  0.843  0.250  1.0
  N  N15  1  0.843  0.657  0.750  1.0
[/CIF]
.