The material described by LiBi2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Bi(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiBi2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.893
_cell_length_b   8.893
_cell_length_c   8.893
_cell_angle_alpha   64.272
_cell_angle_beta   64.272
_cell_angle_gamma   64.272
_symmetry_Int_Tables_number   1
_cell_volume   543.965
_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  0.333  0.333  0.333  1.0
  Bi  Bi3  1  0.167  0.167  0.167  1.0
  Bi  Bi4  1  0.667  0.667  0.667  1.0
  Bi  Bi5  1  0.833  0.833  0.833  1.0
  S  S6  1  0.750  0.084  0.416  1.0
  S  S7  1  0.916  0.584  0.250  1.0
  S  S8  1  0.584  0.250  0.916  1.0
  S  S9  1  0.416  0.750  0.084  1.0
  S  S10  1  0.084  0.416  0.750  1.0
  S  S11  1  0.250  0.916  0.584  1.0
  O  O12  1  0.895  0.095  0.246  1.0
  O  O13  1  0.754  0.105  0.905  1.0
  O  O14  1  0.940  0.449  0.685  1.0
  O  O15  1  0.051  0.560  0.815  1.0
  O  O16  1  0.605  0.254  0.405  1.0
  O  O17  1  0.746  0.595  0.395  1.0
  O  O18  1  0.905  0.754  0.105  1.0
  O  O19  1  0.185  0.949  0.440  1.0
  O  O20  1  0.551  0.315  0.060  1.0
  O  O21  1  0.315  0.060  0.551  1.0
  O  O22  1  0.440  0.185  0.949  1.0
  O  O23  1  0.595  0.395  0.746  1.0
  O  O24  1  0.405  0.605  0.254  1.0
  O  O25  1  0.685  0.940  0.449  1.0
  O  O26  1  0.560  0.815  0.051  1.0
  O  O27  1  0.815  0.051  0.560  1.0
  O  O28  1  0.449  0.685  0.940  1.0
  O  O29  1  0.095  0.246  0.895  1.0
  O  O30  1  0.254  0.405  0.605  1.0
  O  O31  1  0.395  0.746  0.595  1.0
  O  O32  1  0.060  0.551  0.315  1.0
  O  O33  1  0.949  0.440  0.185  1.0
  O  O34  1  0.246  0.895  0.095  1.0
  O  O35  1  0.105  0.905  0.754  1.0
[/CIF]
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The material described by LiBi2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded to six equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Bi(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiBi2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.893
_cell_length_b   8.893
_cell_length_c   8.893
_cell_angle_alpha   64.272
_cell_angle_beta   64.272
_cell_angle_gamma   64.272
_symmetry_Int_Tables_number   1
_cell_volume   543.965
_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  0.333  0.333  0.333  1.0
  Bi  Bi3  1  0.167  0.167  0.167  1.0
  Bi  Bi4  1  0.667  0.667  0.667  1.0
  Bi  Bi5  1  0.833  0.833  0.833  1.0
  S  S6  1  0.750  0.084  0.416  1.0
  S  S7  1  0.916  0.584  0.250  1.0
  S  S8  1  0.584  0.250  0.916  1.0
  S  S9  1  0.416  0.750  0.084  1.0
  S  S10  1  0.084  0.416  0.750  1.0
  S  S11  1  0.250  0.916  0.584  1.0
  O  O12  1  0.895  0.095  0.246  1.0
  O  O13  1  0.754  0.105  0.905  1.0
  O  O14  1  0.940  0.449  0.685  1.0
  O  O15  1  0.051  0.560  0.815  1.0
  O  O16  1  0.605  0.254  0.405  1.0
  O  O17  1  0.746  0.595  0.395  1.0
  O  O18  1  0.905  0.754  0.105  1.0
  O  O19  1  0.185  0.949  0.440  1.0
  O  O20  1  0.551  0.315  0.060  1.0
  O  O21  1  0.315  0.060  0.551  1.0
  O  O22  1  0.440  0.185  0.949  1.0
  O  O23  1  0.595  0.395  0.746  1.0
  O  O24  1  0.405  0.605  0.254  1.0
  O  O25  1  0.685  0.940  0.449  1.0
  O  O26  1  0.560  0.815  0.051  1.0
  O  O27  1  0.815  0.051  0.560  1.0
  O  O28  1  0.449  0.685  0.940  1.0
  O  O29  1  0.095  0.246  0.895  1.0
  O  O30  1  0.254  0.405  0.605  1.0
  O  O31  1  0.395  0.746  0.595  1.0
  O  O32  1  0.060  0.551  0.315  1.0
  O  O33  1  0.949  0.440  0.185  1.0
  O  O34  1  0.246  0.895  0.095  1.0
  O  O35  1  0.105  0.905  0.754  1.0
[/CIF]
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