The material described by LiGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form LiGa12 cuboctahedra that share corners with four equivalent Li(1)Ga12 cuboctahedra, edges with eight equivalent Li(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Li4Ga8 cuboctahedra, faces with four equivalent Li(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Li4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Li(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted GaLi4Ga8 cuboctahedra that share corners with twelve equivalent Ga(1)Li4Ga8 cuboctahedra, edges with eight equivalent Li(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Li4Ga8 cuboctahedra, faces with four equivalent Li(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(1)Li4Ga8 cuboctahedra. In the second Ga site, Ga(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_LiGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.949
_cell_length_b   4.949
_cell_length_c   4.949
_cell_angle_alpha   132.604
_cell_angle_beta   132.604
_cell_angle_gamma   69.276
_symmetry_Int_Tables_number   1
_cell_volume   64.452
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ga  Ga2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by LiGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Ga(2) and eight equivalent Ga(1) atoms to form LiGa12 cuboctahedra that share corners with four equivalent Li(1)Ga12 cuboctahedra, edges with eight equivalent Li(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(1)Li4Ga8 cuboctahedra, faces with four equivalent Li(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(1)Li4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Li(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted GaLi4Ga8 cuboctahedra that share corners with twelve equivalent Ga(1)Li4Ga8 cuboctahedra, edges with eight equivalent Li(1)Ga12 cuboctahedra, edges with eight equivalent Ga(1)Li4Ga8 cuboctahedra, faces with four equivalent Li(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(1)Li4Ga8 cuboctahedra. In the second Ga site, Ga(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_LiGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.949
_cell_length_b   4.949
_cell_length_c   4.949
_cell_angle_alpha   132.604
_cell_angle_beta   132.604
_cell_angle_gamma   69.276
_symmetry_Int_Tables_number   1
_cell_volume   64.452
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ga  Ga2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.500  0.500  0.000  1.0
[/CIF]
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