The material structure described by Ba5(FeN2)2 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.289
_cell_length_b   9.289
_cell_length_c   13.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1124.054
_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  0.750  0.750  0.337  1.0
  Ba  Ba1  1  0.750  0.750  0.837  1.0
  Ba  Ba2  1  0.250  0.250  0.663  1.0
  Ba  Ba3  1  0.250  0.250  0.163  1.0
  Ba  Ba4  1  0.137  0.569  0.396  1.0
  Ba  Ba5  1  0.363  0.569  0.896  1.0
  Ba  Ba6  1  0.137  0.931  0.896  1.0
  Ba  Ba7  1  0.363  0.931  0.396  1.0
  Ba  Ba8  1  0.569  0.137  0.896  1.0
  Ba  Ba9  1  0.931  0.137  0.396  1.0
  Ba  Ba10  1  0.569  0.363  0.396  1.0
  Ba  Ba11  1  0.931  0.363  0.896  1.0
  Ba  Ba12  1  0.863  0.431  0.604  1.0
  Ba  Ba13  1  0.637  0.431  0.104  1.0
  Ba  Ba14  1  0.863  0.069  0.104  1.0
  Ba  Ba15  1  0.637  0.069  0.604  1.0
  Ba  Ba16  1  0.431  0.863  0.104  1.0
  Ba  Ba17  1  0.069  0.863  0.604  1.0
  Ba  Ba18  1  0.431  0.637  0.604  1.0
  Ba  Ba19  1  0.069  0.637  0.104  1.0
  Fe  Fe20  1  0.093  0.907  0.250  1.0
  Fe  Fe21  1  0.407  0.907  0.750  1.0
  Fe  Fe22  1  0.093  0.593  0.750  1.0
  Fe  Fe23  1  0.407  0.593  0.250  1.0
  Fe  Fe24  1  0.907  0.093  0.750  1.0
  Fe  Fe25  1  0.593  0.093  0.250  1.0
  Fe  Fe26  1  0.907  0.407  0.250  1.0
  Fe  Fe27  1  0.593  0.407  0.750  1.0
  N  N28  1  0.645  0.055  0.375  1.0
  N  N29  1  0.855  0.055  0.875  1.0
  N  N30  1  0.645  0.445  0.875  1.0
  N  N31  1  0.855  0.445  0.375  1.0
  N  N32  1  0.055  0.645  0.875  1.0
  N  N33  1  0.445  0.645  0.375  1.0
  N  N34  1  0.055  0.855  0.375  1.0
  N  N35  1  0.445  0.855  0.875  1.0
  N  N36  1  0.355  0.945  0.625  1.0
  N  N37  1  0.145  0.945  0.125  1.0
  N  N38  1  0.355  0.555  0.125  1.0
  N  N39  1  0.145  0.555  0.625  1.0
  N  N40  1  0.945  0.355  0.125  1.0
  N  N41  1  0.555  0.355  0.625  1.0
  N  N42  1  0.945  0.145  0.625  1.0
  N  N43  1  0.555  0.145  0.125  1.0
[/CIF]
.
The material structure described by Ba5(FeN2)2 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Ba(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.289
_cell_length_b   9.289
_cell_length_c   13.028
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1124.054
_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  0.750  0.750  0.337  1.0
  Ba  Ba1  1  0.750  0.750  0.837  1.0
  Ba  Ba2  1  0.250  0.250  0.663  1.0
  Ba  Ba3  1  0.250  0.250  0.163  1.0
  Ba  Ba4  1  0.137  0.569  0.396  1.0
  Ba  Ba5  1  0.363  0.569  0.896  1.0
  Ba  Ba6  1  0.137  0.931  0.896  1.0
  Ba  Ba7  1  0.363  0.931  0.396  1.0
  Ba  Ba8  1  0.569  0.137  0.896  1.0
  Ba  Ba9  1  0.931  0.137  0.396  1.0
  Ba  Ba10  1  0.569  0.363  0.396  1.0
  Ba  Ba11  1  0.931  0.363  0.896  1.0
  Ba  Ba12  1  0.863  0.431  0.604  1.0
  Ba  Ba13  1  0.637  0.431  0.104  1.0
  Ba  Ba14  1  0.863  0.069  0.104  1.0
  Ba  Ba15  1  0.637  0.069  0.604  1.0
  Ba  Ba16  1  0.431  0.863  0.104  1.0
  Ba  Ba17  1  0.069  0.863  0.604  1.0
  Ba  Ba18  1  0.431  0.637  0.604  1.0
  Ba  Ba19  1  0.069  0.637  0.104  1.0
  Fe  Fe20  1  0.093  0.907  0.250  1.0
  Fe  Fe21  1  0.407  0.907  0.750  1.0
  Fe  Fe22  1  0.093  0.593  0.750  1.0
  Fe  Fe23  1  0.407  0.593  0.250  1.0
  Fe  Fe24  1  0.907  0.093  0.750  1.0
  Fe  Fe25  1  0.593  0.093  0.250  1.0
  Fe  Fe26  1  0.907  0.407  0.250  1.0
  Fe  Fe27  1  0.593  0.407  0.750  1.0
  N  N28  1  0.645  0.055  0.375  1.0
  N  N29  1  0.855  0.055  0.875  1.0
  N  N30  1  0.645  0.445  0.875  1.0
  N  N31  1  0.855  0.445  0.375  1.0
  N  N32  1  0.055  0.645  0.875  1.0
  N  N33  1  0.445  0.645  0.375  1.0
  N  N34  1  0.055  0.855  0.375  1.0
  N  N35  1  0.445  0.855  0.875  1.0
  N  N36  1  0.355  0.945  0.625  1.0
  N  N37  1  0.145  0.945  0.125  1.0
  N  N38  1  0.355  0.555  0.125  1.0
  N  N39  1  0.145  0.555  0.625  1.0
  N  N40  1  0.945  0.355  0.125  1.0
  N  N41  1  0.555  0.355  0.625  1.0
  N  N42  1  0.945  0.145  0.625  1.0
  N  N43  1  0.555  0.145  0.125  1.0
[/CIF]
.