The compound described by LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. Li(1) is bonded to six equivalent N(1) atoms to form LiN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Li(1)N6 octahedra. The corner-sharing octahedral tilt angles are 25°. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Li(1), four equivalent Ba(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba4Li(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.094
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.500  0.000  1.0
  Ba  Ba3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.500  0.000  0.500  1.0
  B  B7  1  0.500  0.500  0.000  1.0
  N  N8  1  0.000  0.329  0.329  1.0
  N  N9  1  0.000  0.671  0.671  1.0
  N  N10  1  0.329  0.000  0.329  1.0
  N  N11  1  0.671  0.000  0.671  1.0
  N  N12  1  0.329  0.329  0.000  1.0
  N  N13  1  0.671  0.671  0.000  1.0
[/CIF]
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The compound described by LiBa4(BN2)3 crystallizes in the cubic Im-3m space group. Li(1) is bonded to six equivalent N(1) atoms to form LiN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Li(1)N6 octahedra. The corner-sharing octahedral tilt angles are 25°. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Li(1), four equivalent Ba(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba4Li(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.875
_cell_length_b   6.875
_cell_length_c   6.875
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   250.094
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Ba  Ba2  1  0.000  0.500  0.000  1.0
  Ba  Ba3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.500  0.000  0.500  1.0
  B  B7  1  0.500  0.500  0.000  1.0
  N  N8  1  0.000  0.329  0.329  1.0
  N  N9  1  0.000  0.671  0.671  1.0
  N  N10  1  0.329  0.000  0.329  1.0
  N  N11  1  0.671  0.000  0.671  1.0
  N  N12  1  0.329  0.329  0.000  1.0
  N  N13  1  0.671  0.671  0.000  1.0
[/CIF]
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