The compound described by LiBa3N crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ba(1) atoms. Ba(1) is bonded in a distorted L-shaped geometry to two equivalent Li(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Ba(1) atoms to form face-sharing NBa6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3LiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.289
_cell_length_b   8.289
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.087
_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  0.148  0.295  0.750  1.0
  Ba  Ba1  1  0.148  0.852  0.750  1.0
  Ba  Ba2  1  0.852  0.705  0.250  1.0
  Ba  Ba3  1  0.705  0.852  0.750  1.0
  Ba  Ba4  1  0.295  0.148  0.250  1.0
  Ba  Ba5  1  0.852  0.148  0.250  1.0
  Li  Li6  1  0.333  0.667  0.250  1.0
  Li  Li7  1  0.667  0.333  0.750  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
.
The compound described by LiBa3N crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ba(1) atoms. Ba(1) is bonded in a distorted L-shaped geometry to two equivalent Li(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Ba(1) atoms to form face-sharing NBa6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3LiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.289
_cell_length_b   8.289
_cell_length_c   6.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.087
_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  0.148  0.295  0.750  1.0
  Ba  Ba1  1  0.148  0.852  0.750  1.0
  Ba  Ba2  1  0.852  0.705  0.250  1.0
  Ba  Ba3  1  0.705  0.852  0.750  1.0
  Ba  Ba4  1  0.295  0.148  0.250  1.0
  Ba  Ba5  1  0.852  0.148  0.250  1.0
  Li  Li6  1  0.333  0.667  0.250  1.0
  Li  Li7  1  0.667  0.333  0.750  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
.