The material described by LiBa3 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent Li(1) and eight equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.688
_cell_length_b   7.688
_cell_length_c   7.688
_cell_angle_alpha   135.561
_cell_angle_beta   135.561
_cell_angle_gamma   64.660
_symmetry_Int_Tables_number   1
_cell_volume   219.599
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by LiBa3 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a square co-planar geometry to four equivalent Ba(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded to four equivalent Li(1) and eight equivalent Ba(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra. is represented by the CIF card [CIF]
data_Ba3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.688
_cell_length_b   7.688
_cell_length_c   7.688
_cell_angle_alpha   135.561
_cell_angle_beta   135.561
_cell_angle_gamma   64.660
_symmetry_Int_Tables_number   1
_cell_volume   219.599
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
[/CIF]
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