The material structure described by LiBaSi crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded in a trigonal planar geometry to six equivalent Ba(1) and three equivalent Si(1) atoms. Ba(1) is bonded to six equivalent Li(1) and six equivalent Si(1) atoms to form a mixture of distorted edge and face-sharing BaLi6Si6 cuboctahedra. Si(1) is bonded in a distorted trigonal planar geometry to three equivalent Li(1) and six equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   4.965
_cell_length_c   4.965
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.698
_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  0.000  0.667  0.333  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Si  Si2  1  0.500  0.333  0.667  1.0
[/CIF]
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The material structure described by LiBaSi crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded in a trigonal planar geometry to six equivalent Ba(1) and three equivalent Si(1) atoms. Ba(1) is bonded to six equivalent Li(1) and six equivalent Si(1) atoms to form a mixture of distorted edge and face-sharing BaLi6Si6 cuboctahedra. Si(1) is bonded in a distorted trigonal planar geometry to three equivalent Li(1) and six equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   4.965
_cell_length_c   4.965
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.698
_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  0.000  0.667  0.333  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Si  Si2  1  0.500  0.333  0.667  1.0
[/CIF]
.