The compound described by Ba2FeN2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Ba2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.137
_cell_length_b   4.144
_cell_length_c   7.049
_cell_angle_alpha   107.097
_cell_angle_beta   107.065
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.930
_cell_formula_units_Z   1
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  0.862  0.862  0.224  1.0
  Ba  Ba1  1  0.138  0.138  0.776  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  N  N3  1  0.367  0.367  0.235  1.0
  N  N4  1  0.633  0.633  0.765  1.0
[/CIF]
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The compound described by Ba2FeN2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing BaN5 square pyramids. Fe(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Fe(1) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Ba2FeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.137
_cell_length_b   4.144
_cell_length_c   7.049
_cell_angle_alpha   107.097
_cell_angle_beta   107.065
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.930
_cell_formula_units_Z   1
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  0.862  0.862  0.224  1.0
  Ba  Ba1  1  0.138  0.138  0.776  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  N  N3  1  0.367  0.367  0.235  1.0
  N  N4  1  0.633  0.633  0.765  1.0
[/CIF]
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