The compound 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 trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal 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 4-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   5.231
_cell_length_b   7.392
_cell_length_c   8.618
_cell_angle_alpha   115.294
_cell_angle_beta   91.740
_cell_angle_gamma   90.952
_symmetry_Int_Tables_number   1
_cell_volume   300.982
_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  0.906  0.269  0.790  1.0
  Li  Li1  1  0.673  0.437  0.570  1.0
  Li  Li2  1  0.828  0.443  0.266  1.0
  Li  Li3  1  0.172  0.557  0.734  1.0
  Li  Li4  1  0.327  0.563  0.430  1.0
  Li  Li5  1  0.094  0.731  0.210  1.0
  Bi  Bi6  1  0.580  0.024  0.221  1.0
  Bi  Bi7  1  0.420  0.976  0.779  1.0
  B  B8  1  0.137  0.197  0.426  1.0
  B  B9  1  0.693  0.656  0.927  1.0
  B  B10  1  0.307  0.344  0.073  1.0
  B  B11  1  0.863  0.803  0.574  1.0
  O  O12  1  0.783  0.002  0.651  1.0
  O  O13  1  0.211  0.267  0.904  1.0
  O  O14  1  0.882  0.237  0.400  1.0
  O  O15  1  0.308  0.351  0.516  1.0
  O  O16  1  0.819  0.517  0.795  1.0
  O  O17  1  0.540  0.260  0.098  1.0
  O  O18  1  0.460  0.740  0.902  1.0
  O  O19  1  0.181  0.483  0.205  1.0
  O  O20  1  0.692  0.649  0.484  1.0
  O  O21  1  0.118  0.763  0.600  1.0
  O  O22  1  0.789  0.733  0.096  1.0
  O  O23  1  0.217  0.998  0.349  1.0
[/CIF]
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The compound 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 trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal 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 4-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   5.231
_cell_length_b   7.392
_cell_length_c   8.618
_cell_angle_alpha   115.294
_cell_angle_beta   91.740
_cell_angle_gamma   90.952
_symmetry_Int_Tables_number   1
_cell_volume   300.982
_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  0.906  0.269  0.790  1.0
  Li  Li1  1  0.673  0.437  0.570  1.0
  Li  Li2  1  0.828  0.443  0.266  1.0
  Li  Li3  1  0.172  0.557  0.734  1.0
  Li  Li4  1  0.327  0.563  0.430  1.0
  Li  Li5  1  0.094  0.731  0.210  1.0
  Bi  Bi6  1  0.580  0.024  0.221  1.0
  Bi  Bi7  1  0.420  0.976  0.779  1.0
  B  B8  1  0.137  0.197  0.426  1.0
  B  B9  1  0.693  0.656  0.927  1.0
  B  B10  1  0.307  0.344  0.073  1.0
  B  B11  1  0.863  0.803  0.574  1.0
  O  O12  1  0.783  0.002  0.651  1.0
  O  O13  1  0.211  0.267  0.904  1.0
  O  O14  1  0.882  0.237  0.400  1.0
  O  O15  1  0.308  0.351  0.516  1.0
  O  O16  1  0.819  0.517  0.795  1.0
  O  O17  1  0.540  0.260  0.098  1.0
  O  O18  1  0.460  0.740  0.902  1.0
  O  O19  1  0.181  0.483  0.205  1.0
  O  O20  1  0.692  0.649  0.484  1.0
  O  O21  1  0.118  0.763  0.600  1.0
  O  O22  1  0.789  0.733  0.096  1.0
  O  O23  1  0.217  0.998  0.349  1.0
[/CIF]
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