The compound described by BaCoN2 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. Co(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CoN4 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 Co(1) atoms. In the second N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing NBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. is represented by the CIF card [CIF]
data_BaCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.426
_cell_length_b   11.474
_cell_length_c   7.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   26.774
_symmetry_Int_Tables_number   1
_cell_volume   255.466
_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  0.000  0.159  0.560  1.0
  Ba  Ba1  1  0.000  0.841  0.440  1.0
  Ba  Ba2  1  0.000  0.341  0.060  1.0
  Ba  Ba3  1  0.000  0.659  0.940  1.0
  Co  Co4  1  0.000  0.447  0.634  1.0
  Co  Co5  1  0.000  0.553  0.366  1.0
  Co  Co6  1  0.000  0.053  0.134  1.0
  Co  Co7  1  0.000  0.947  0.866  1.0
  N  N8  1  0.000  0.111  0.912  1.0
  N  N9  1  0.000  0.889  0.088  1.0
  N  N10  1  0.000  0.389  0.412  1.0
  N  N11  1  0.000  0.611  0.588  1.0
  N  N12  1  0.500  0.654  0.750  1.0
  N  N13  1  0.500  0.846  0.250  1.0
  N  N14  1  0.500  0.346  0.250  1.0
  N  N15  1  0.500  0.154  0.750  1.0
[/CIF]
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The compound described by BaCoN2 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. Co(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CoN4 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 Co(1) atoms. In the second N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing NBa4Co2 octahedra. The corner-sharing octahedral tilt angles range from 23-55°. is represented by the CIF card [CIF]
data_BaCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.426
_cell_length_b   11.474
_cell_length_c   7.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   26.774
_symmetry_Int_Tables_number   1
_cell_volume   255.466
_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  0.000  0.159  0.560  1.0
  Ba  Ba1  1  0.000  0.841  0.440  1.0
  Ba  Ba2  1  0.000  0.341  0.060  1.0
  Ba  Ba3  1  0.000  0.659  0.940  1.0
  Co  Co4  1  0.000  0.447  0.634  1.0
  Co  Co5  1  0.000  0.553  0.366  1.0
  Co  Co6  1  0.000  0.053  0.134  1.0
  Co  Co7  1  0.000  0.947  0.866  1.0
  N  N8  1  0.000  0.111  0.912  1.0
  N  N9  1  0.000  0.889  0.088  1.0
  N  N10  1  0.000  0.389  0.412  1.0
  N  N11  1  0.000  0.611  0.588  1.0
  N  N12  1  0.500  0.654  0.750  1.0
  N  N13  1  0.500  0.846  0.250  1.0
  N  N14  1  0.500  0.346  0.250  1.0
  N  N15  1  0.500  0.154  0.750  1.0
[/CIF]
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