The compound described by Ba3(NbN2)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 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NBa2Nb2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ba3(NbN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.056
_cell_length_b   8.647
_cell_length_c   6.249
_cell_angle_alpha   90.000
_cell_angle_beta   70.903
_cell_angle_gamma   115.462
_symmetry_Int_Tables_number   1
_cell_volume   457.239
_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  0.278  0.984  0.088  1.0
  Ba  Ba1  1  0.722  0.706  0.412  1.0
  Ba  Ba2  1  0.722  0.016  0.912  1.0
  Ba  Ba3  1  0.278  0.294  0.588  1.0
  Ba  Ba4  1  0.000  0.720  0.750  1.0
  Ba  Ba5  1  0.000  0.280  0.250  1.0
  Nb  Nb6  1  0.571  0.178  0.524  1.0
  Nb  Nb7  1  0.429  0.606  0.976  1.0
  Nb  Nb8  1  0.429  0.822  0.476  1.0
  Nb  Nb9  1  0.571  0.394  0.024  1.0
  N  N10  1  0.339  0.988  0.614  1.0
  N  N11  1  0.661  0.649  0.886  1.0
  N  N12  1  0.661  0.012  0.386  1.0
  N  N13  1  0.339  0.351  0.114  1.0
  N  N14  1  0.596  0.223  0.821  1.0
  N  N15  1  0.404  0.627  0.679  1.0
  N  N16  1  0.404  0.777  0.179  1.0
  N  N17  1  0.596  0.373  0.321  1.0
[/CIF]
.
The compound described by Ba3(NbN2)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 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing NbN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), and two equivalent Nb(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NBa2Nb2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ba3(NbN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.056
_cell_length_b   8.647
_cell_length_c   6.249
_cell_angle_alpha   90.000
_cell_angle_beta   70.903
_cell_angle_gamma   115.462
_symmetry_Int_Tables_number   1
_cell_volume   457.239
_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  0.278  0.984  0.088  1.0
  Ba  Ba1  1  0.722  0.706  0.412  1.0
  Ba  Ba2  1  0.722  0.016  0.912  1.0
  Ba  Ba3  1  0.278  0.294  0.588  1.0
  Ba  Ba4  1  0.000  0.720  0.750  1.0
  Ba  Ba5  1  0.000  0.280  0.250  1.0
  Nb  Nb6  1  0.571  0.178  0.524  1.0
  Nb  Nb7  1  0.429  0.606  0.976  1.0
  Nb  Nb8  1  0.429  0.822  0.476  1.0
  Nb  Nb9  1  0.571  0.394  0.024  1.0
  N  N10  1  0.339  0.988  0.614  1.0
  N  N11  1  0.661  0.649  0.886  1.0
  N  N12  1  0.661  0.012  0.386  1.0
  N  N13  1  0.339  0.351  0.114  1.0
  N  N14  1  0.596  0.223  0.821  1.0
  N  N15  1  0.404  0.627  0.679  1.0
  N  N16  1  0.404  0.777  0.179  1.0
  N  N17  1  0.596  0.373  0.321  1.0
[/CIF]
.