The material described by Ba3(FeN2)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 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing FeN4 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 Fe(1) atoms. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.595
_cell_length_b   8.945
_cell_length_c   5.639
_cell_angle_alpha   90.000
_cell_angle_beta   93.122
_cell_angle_gamma   126.076
_symmetry_Int_Tables_number   1
_cell_volume   308.917
_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  0.260  0.996  0.060  1.0
  Ba  Ba1  1  0.740  0.736  0.440  1.0
  Ba  Ba2  1  0.740  0.004  0.940  1.0
  Ba  Ba3  1  0.260  0.264  0.560  1.0
  Ba  Ba4  1  0.000  0.594  0.750  1.0
  Ba  Ba5  1  0.000  0.406  0.250  1.0
  Fe  Fe6  1  0.570  0.160  0.560  1.0
  Fe  Fe7  1  0.430  0.590  0.940  1.0
  Fe  Fe8  1  0.430  0.840  0.440  1.0
  Fe  Fe9  1  0.570  0.410  0.060  1.0
  N  N10  1  0.283  0.940  0.541  1.0
  N  N11  1  0.717  0.657  0.959  1.0
  N  N12  1  0.717  0.060  0.459  1.0
  N  N13  1  0.283  0.343  0.041  1.0
  N  N14  1  0.622  0.267  0.867  1.0
  N  N15  1  0.378  0.646  0.633  1.0
  N  N16  1  0.378  0.733  0.133  1.0
  N  N17  1  0.622  0.354  0.367  1.0
[/CIF]
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The material described by Ba3(FeN2)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 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing FeN4 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 Fe(1) atoms. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba3(FeN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.595
_cell_length_b   8.945
_cell_length_c   5.639
_cell_angle_alpha   90.000
_cell_angle_beta   93.122
_cell_angle_gamma   126.076
_symmetry_Int_Tables_number   1
_cell_volume   308.917
_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  0.260  0.996  0.060  1.0
  Ba  Ba1  1  0.740  0.736  0.440  1.0
  Ba  Ba2  1  0.740  0.004  0.940  1.0
  Ba  Ba3  1  0.260  0.264  0.560  1.0
  Ba  Ba4  1  0.000  0.594  0.750  1.0
  Ba  Ba5  1  0.000  0.406  0.250  1.0
  Fe  Fe6  1  0.570  0.160  0.560  1.0
  Fe  Fe7  1  0.430  0.590  0.940  1.0
  Fe  Fe8  1  0.430  0.840  0.440  1.0
  Fe  Fe9  1  0.570  0.410  0.060  1.0
  N  N10  1  0.283  0.940  0.541  1.0
  N  N11  1  0.717  0.657  0.959  1.0
  N  N12  1  0.717  0.060  0.459  1.0
  N  N13  1  0.283  0.343  0.041  1.0
  N  N14  1  0.622  0.267  0.867  1.0
  N  N15  1  0.378  0.646  0.633  1.0
  N  N16  1  0.378  0.733  0.133  1.0
  N  N17  1  0.622  0.354  0.367  1.0
[/CIF]
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