The crystal structure described by Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.835
_cell_length_b   7.642
_cell_length_c   8.908
_cell_angle_alpha   111.121
_cell_angle_beta   90.767
_cell_angle_gamma   92.147
_symmetry_Int_Tables_number   1
_cell_volume   306.671
_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  0.043  0.660  0.259  1.0
  Li  Li1  1  0.665  0.407  0.375  1.0
  Li  Li2  1  0.769  0.652  0.753  1.0
  Li  Li3  1  0.231  0.348  0.247  1.0
  Li  Li4  1  0.335  0.593  0.625  1.0
  Li  Li5  1  0.957  0.340  0.741  1.0
  Bi  Bi6  1  0.404  0.043  0.803  1.0
  Bi  Bi7  1  0.596  0.957  0.197  1.0
  B  B8  1  0.553  0.741  0.457  1.0
  B  B9  1  0.728  0.285  0.055  1.0
  B  B10  1  0.272  0.715  0.945  1.0
  B  B11  1  0.447  0.259  0.543  1.0
  O  O12  1  0.712  0.811  0.361  1.0
  O  O13  1  0.199  0.784  0.110  1.0
  O  O14  1  0.622  0.801  0.623  1.0
  O  O15  1  0.349  0.601  0.398  1.0
  O  O16  1  0.885  0.396  0.183  1.0
  O  O17  1  0.534  0.786  0.922  1.0
  O  O18  1  0.466  0.214  0.078  1.0
  O  O19  1  0.115  0.604  0.817  1.0
  O  O20  1  0.651  0.399  0.602  1.0
  O  O21  1  0.378  0.199  0.377  1.0
  O  O22  1  0.801  0.216  0.890  1.0
  O  O23  1  0.288  0.189  0.639  1.0
[/CIF]
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The crystal structure described by Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.835
_cell_length_b   7.642
_cell_length_c   8.908
_cell_angle_alpha   111.121
_cell_angle_beta   90.767
_cell_angle_gamma   92.147
_symmetry_Int_Tables_number   1
_cell_volume   306.671
_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  0.043  0.660  0.259  1.0
  Li  Li1  1  0.665  0.407  0.375  1.0
  Li  Li2  1  0.769  0.652  0.753  1.0
  Li  Li3  1  0.231  0.348  0.247  1.0
  Li  Li4  1  0.335  0.593  0.625  1.0
  Li  Li5  1  0.957  0.340  0.741  1.0
  Bi  Bi6  1  0.404  0.043  0.803  1.0
  Bi  Bi7  1  0.596  0.957  0.197  1.0
  B  B8  1  0.553  0.741  0.457  1.0
  B  B9  1  0.728  0.285  0.055  1.0
  B  B10  1  0.272  0.715  0.945  1.0
  B  B11  1  0.447  0.259  0.543  1.0
  O  O12  1  0.712  0.811  0.361  1.0
  O  O13  1  0.199  0.784  0.110  1.0
  O  O14  1  0.622  0.801  0.623  1.0
  O  O15  1  0.349  0.601  0.398  1.0
  O  O16  1  0.885  0.396  0.183  1.0
  O  O17  1  0.534  0.786  0.922  1.0
  O  O18  1  0.466  0.214  0.078  1.0
  O  O19  1  0.115  0.604  0.817  1.0
  O  O20  1  0.651  0.399  0.602  1.0
  O  O21  1  0.378  0.199  0.377  1.0
  O  O22  1  0.801  0.216  0.890  1.0
  O  O23  1  0.288  0.189  0.639  1.0
[/CIF]
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