The material described by Li3GdBi2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to six equivalent Li(2), two equivalent Gd(1), and six equivalent Bi(1) atoms. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Gd(1)Li2Bi6 octahedra, corners with three equivalent Li(2)Li3Bi4 tetrahedra, edges with three equivalent Gd(1)Li2Bi6 octahedra, edges with six equivalent Li(2)Li3Bi4 tetrahedra, faces with three equivalent Gd(1)Li2Bi6 octahedra, and faces with three equivalent Li(2)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. Gd(1) is bonded to two equivalent Li(1) and six equivalent Bi(1) atoms to form GdLi2Bi6 octahedra that share corners with two equivalent Gd(1)Li2Bi6 octahedra, corners with six equivalent Li(2)Li3Bi4 tetrahedra, edges with six equivalent Gd(1)Li2Bi6 octahedra, edges with six equivalent Li(2)Li3Bi4 tetrahedra, and faces with six equivalent Li(2)Li3Bi4 tetrahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent Gd(1) atoms. is represented by the CIF card [CIF]
data_Li3GdBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.660
_cell_length_b   4.660
_cell_length_c   7.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.145
_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  0.500  1.0
  Li  Li1  1  0.667  0.333  0.649  1.0
  Li  Li2  1  0.333  0.667  0.351  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.667  0.333  0.248  1.0
  Bi  Bi5  1  0.333  0.667  0.752  1.0
[/CIF]
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The material described by Li3GdBi2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 14-coordinate geometry to six equivalent Li(2), two equivalent Gd(1), and six equivalent Bi(1) atoms. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent Bi(1) atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent Gd(1)Li2Bi6 octahedra, corners with three equivalent Li(2)Li3Bi4 tetrahedra, edges with three equivalent Gd(1)Li2Bi6 octahedra, edges with six equivalent Li(2)Li3Bi4 tetrahedra, faces with three equivalent Gd(1)Li2Bi6 octahedra, and faces with three equivalent Li(2)Li3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. Gd(1) is bonded to two equivalent Li(1) and six equivalent Bi(1) atoms to form GdLi2Bi6 octahedra that share corners with two equivalent Gd(1)Li2Bi6 octahedra, corners with six equivalent Li(2)Li3Bi4 tetrahedra, edges with six equivalent Gd(1)Li2Bi6 octahedra, edges with six equivalent Li(2)Li3Bi4 tetrahedra, and faces with six equivalent Li(2)Li3Bi4 tetrahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent Gd(1) atoms. is represented by the CIF card [CIF]
data_Li3GdBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.660
_cell_length_b   4.660
_cell_length_c   7.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.145
_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  0.500  1.0
  Li  Li1  1  0.667  0.333  0.649  1.0
  Li  Li2  1  0.333  0.667  0.351  1.0
  Gd  Gd3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.667  0.333  0.248  1.0
  Bi  Bi5  1  0.333  0.667  0.752  1.0
[/CIF]
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