The material described by Li(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 pentagonal pyramids and edges with six equivalent Bi(1)O6 pentagonal pyramids. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 pentagonal pyramids and edges with six equivalent Bi(1)O6 pentagonal pyramids. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 pentagonal pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 36-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(BiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.728
_cell_length_b   6.728
_cell_length_c   6.728
_cell_angle_alpha   93.147
_cell_angle_beta   93.147
_cell_angle_gamma   93.147
_symmetry_Int_Tables_number   1
_cell_volume   303.131
_cell_formula_units_Z   2
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
  Li  Li1  1  0.500  0.500  0.500  1.0
  Bi  Bi2  1  0.566  0.084  0.258  1.0
  Bi  Bi3  1  0.084  0.258  0.566  1.0
  Bi  Bi4  1  0.742  0.434  0.916  1.0
  Bi  Bi5  1  0.258  0.566  0.084  1.0
  Bi  Bi6  1  0.916  0.742  0.434  1.0
  Bi  Bi7  1  0.434  0.916  0.742  1.0
  O  O8  1  0.680  0.089  0.922  1.0
  O  O9  1  0.911  0.078  0.320  1.0
  O  O10  1  0.405  0.189  0.530  1.0
  O  O11  1  0.078  0.320  0.911  1.0
  O  O12  1  0.530  0.405  0.189  1.0
  O  O13  1  0.811  0.470  0.595  1.0
  O  O14  1  0.189  0.530  0.405  1.0
  O  O15  1  0.470  0.595  0.811  1.0
  O  O16  1  0.922  0.680  0.089  1.0
  O  O17  1  0.595  0.811  0.470  1.0
  O  O18  1  0.089  0.922  0.680  1.0
  O  O19  1  0.320  0.911  0.078  1.0
[/CIF]
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The material described by Li(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 pentagonal pyramids and edges with six equivalent Bi(1)O6 pentagonal pyramids. In the second Li site, Li(2) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 pentagonal pyramids and edges with six equivalent Bi(1)O6 pentagonal pyramids. Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Bi(1)O6 pentagonal pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with four equivalent Bi(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 36-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Bi(1) atoms to form a mixture of distorted corner and edge-sharing OLiBi3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(BiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.728
_cell_length_b   6.728
_cell_length_c   6.728
_cell_angle_alpha   93.147
_cell_angle_beta   93.147
_cell_angle_gamma   93.147
_symmetry_Int_Tables_number   1
_cell_volume   303.131
_cell_formula_units_Z   2
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
  Li  Li1  1  0.500  0.500  0.500  1.0
  Bi  Bi2  1  0.566  0.084  0.258  1.0
  Bi  Bi3  1  0.084  0.258  0.566  1.0
  Bi  Bi4  1  0.742  0.434  0.916  1.0
  Bi  Bi5  1  0.258  0.566  0.084  1.0
  Bi  Bi6  1  0.916  0.742  0.434  1.0
  Bi  Bi7  1  0.434  0.916  0.742  1.0
  O  O8  1  0.680  0.089  0.922  1.0
  O  O9  1  0.911  0.078  0.320  1.0
  O  O10  1  0.405  0.189  0.530  1.0
  O  O11  1  0.078  0.320  0.911  1.0
  O  O12  1  0.530  0.405  0.189  1.0
  O  O13  1  0.811  0.470  0.595  1.0
  O  O14  1  0.189  0.530  0.405  1.0
  O  O15  1  0.470  0.595  0.811  1.0
  O  O16  1  0.922  0.680  0.089  1.0
  O  O17  1  0.595  0.811  0.470  1.0
  O  O18  1  0.089  0.922  0.680  1.0
  O  O19  1  0.320  0.911  0.078  1.0
[/CIF]
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