The compound described by LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent N(2)Ba3LiFe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with four equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. In the second N site, N(2) is bonded to one Li(1), three equivalent Ba(1), and two equivalent Fe(1) atoms to form distorted NBa3LiFe2 octahedra that share corners with three equivalent N(2)Ba3LiFe2 octahedra, corners with four equivalent N(1)Ba4Fe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with three equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. is represented by the CIF card [CIF]
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   6.798
_cell_angle_alpha   89.156
_cell_angle_beta   89.156
_cell_angle_gamma   119.471
_symmetry_Int_Tables_number   1
_cell_volume   274.048
_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  0.826  0.681  0.899  1.0
  Ba  Ba1  1  0.319  0.174  0.601  1.0
  Ba  Ba2  1  0.174  0.319  0.101  1.0
  Ba  Ba3  1  0.681  0.826  0.399  1.0
  Li  Li4  1  0.807  0.193  0.750  1.0
  Li  Li5  1  0.193  0.807  0.250  1.0
  Fe  Fe6  1  0.568  0.161  0.101  1.0
  Fe  Fe7  1  0.432  0.839  0.899  1.0
  Fe  Fe8  1  0.839  0.432  0.399  1.0
  Fe  Fe9  1  0.161  0.568  0.601  1.0
  N  N10  1  0.397  0.603  0.750  1.0
  N  N11  1  0.603  0.397  0.250  1.0
  N  N12  1  0.007  0.712  0.504  1.0
  N  N13  1  0.712  0.007  0.004  1.0
  N  N14  1  0.993  0.288  0.496  1.0
  N  N15  1  0.288  0.993  0.996  1.0
[/CIF]
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The compound described by LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(2) atoms. Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent N(2)Ba3LiFe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with four equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. In the second N site, N(2) is bonded to one Li(1), three equivalent Ba(1), and two equivalent Fe(1) atoms to form distorted NBa3LiFe2 octahedra that share corners with three equivalent N(2)Ba3LiFe2 octahedra, corners with four equivalent N(1)Ba4Fe2 octahedra, edges with two equivalent N(1)Ba4Fe2 octahedra, and edges with three equivalent N(2)Ba3LiFe2 octahedra. The corner-sharing octahedral tilt angles range from 31-72°. is represented by the CIF card [CIF]
data_Ba2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   6.798
_cell_angle_alpha   89.156
_cell_angle_beta   89.156
_cell_angle_gamma   119.471
_symmetry_Int_Tables_number   1
_cell_volume   274.048
_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  0.826  0.681  0.899  1.0
  Ba  Ba1  1  0.319  0.174  0.601  1.0
  Ba  Ba2  1  0.174  0.319  0.101  1.0
  Ba  Ba3  1  0.681  0.826  0.399  1.0
  Li  Li4  1  0.807  0.193  0.750  1.0
  Li  Li5  1  0.193  0.807  0.250  1.0
  Fe  Fe6  1  0.568  0.161  0.101  1.0
  Fe  Fe7  1  0.432  0.839  0.899  1.0
  Fe  Fe8  1  0.839  0.432  0.399  1.0
  Fe  Fe9  1  0.161  0.568  0.601  1.0
  N  N10  1  0.397  0.603  0.750  1.0
  N  N11  1  0.603  0.397  0.250  1.0
  N  N12  1  0.007  0.712  0.504  1.0
  N  N13  1  0.712  0.007  0.004  1.0
  N  N14  1  0.993  0.288  0.496  1.0
  N  N15  1  0.288  0.993  0.996  1.0
[/CIF]
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