The material structure described by Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), two equivalent Li(2), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), 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 4-coordinate geometry to one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one B(2), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   6.661
_cell_length_c   11.007
_cell_angle_alpha   57.948
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.192
_cell_formula_units_Z   4
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  0.241  0.768  0.679  1.0
  Li  Li1  1  0.682  0.562  0.889  1.0
  Li  Li2  1  0.075  0.346  0.902  1.0
  Li  Li3  1  0.575  0.654  0.598  1.0
  Li  Li4  1  0.182  0.438  0.611  1.0
  Li  Li5  1  0.741  0.232  0.821  1.0
  Li  Li6  1  0.259  0.768  0.179  1.0
  Li  Li7  1  0.818  0.562  0.389  1.0
  Li  Li8  1  0.425  0.346  0.402  1.0
  Li  Li9  1  0.925  0.654  0.098  1.0
  Li  Li10  1  0.318  0.438  0.111  1.0
  Li  Li11  1  0.759  0.232  0.321  1.0
  Bi  Bi12  1  0.122  0.996  0.350  1.0
  Bi  Bi13  1  0.622  0.004  0.150  1.0
  Bi  Bi14  1  0.378  0.996  0.850  1.0
  Bi  Bi15  1  0.878  0.004  0.650  1.0
  B  B16  1  0.395  0.425  0.854  1.0
  B  B17  1  0.936  0.156  0.107  1.0
  B  B18  1  0.436  0.844  0.393  1.0
  B  B19  1  0.895  0.575  0.646  1.0
  B  B20  1  0.105  0.425  0.354  1.0
  B  B21  1  0.564  0.156  0.607  1.0
  B  B22  1  0.064  0.844  0.893  1.0
  B  B23  1  0.605  0.575  0.146  1.0
  O  O24  1  0.391  0.619  0.865  1.0
  O  O25  1  0.029  0.711  0.617  1.0
  O  O26  1  0.764  0.642  0.693  1.0
  O  O27  1  0.088  0.229  0.104  1.0
  O  O28  1  0.360  0.794  0.517  1.0
  O  O29  1  0.862  0.027  0.241  1.0
  O  O30  1  0.362  0.973  0.259  1.0
  O  O31  1  0.860  0.206  0.983  1.0
  O  O32  1  0.264  0.358  0.807  1.0
  O  O33  1  0.588  0.771  0.396  1.0
  O  O34  1  0.529  0.289  0.883  1.0
  O  O35  1  0.891  0.381  0.635  1.0
  O  O36  1  0.109  0.619  0.365  1.0
  O  O37  1  0.471  0.711  0.117  1.0
  O  O38  1  0.412  0.229  0.604  1.0
  O  O39  1  0.736  0.642  0.193  1.0
  O  O40  1  0.140  0.794  0.017  1.0
  O  O41  1  0.638  0.027  0.741  1.0
  O  O42  1  0.138  0.973  0.759  1.0
  O  O43  1  0.640  0.206  0.483  1.0
  O  O44  1  0.912  0.771  0.896  1.0
  O  O45  1  0.236  0.358  0.307  1.0
  O  O46  1  0.971  0.289  0.383  1.0
  O  O47  1  0.609  0.381  0.135  1.0
[/CIF]
.
The material structure described by Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(5) 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), two equivalent Li(2), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one B(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), 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 4-coordinate geometry to one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one B(2), and two equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   6.661
_cell_length_c   11.007
_cell_angle_alpha   57.948
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   535.192
_cell_formula_units_Z   4
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  0.241  0.768  0.679  1.0
  Li  Li1  1  0.682  0.562  0.889  1.0
  Li  Li2  1  0.075  0.346  0.902  1.0
  Li  Li3  1  0.575  0.654  0.598  1.0
  Li  Li4  1  0.182  0.438  0.611  1.0
  Li  Li5  1  0.741  0.232  0.821  1.0
  Li  Li6  1  0.259  0.768  0.179  1.0
  Li  Li7  1  0.818  0.562  0.389  1.0
  Li  Li8  1  0.425  0.346  0.402  1.0
  Li  Li9  1  0.925  0.654  0.098  1.0
  Li  Li10  1  0.318  0.438  0.111  1.0
  Li  Li11  1  0.759  0.232  0.321  1.0
  Bi  Bi12  1  0.122  0.996  0.350  1.0
  Bi  Bi13  1  0.622  0.004  0.150  1.0
  Bi  Bi14  1  0.378  0.996  0.850  1.0
  Bi  Bi15  1  0.878  0.004  0.650  1.0
  B  B16  1  0.395  0.425  0.854  1.0
  B  B17  1  0.936  0.156  0.107  1.0
  B  B18  1  0.436  0.844  0.393  1.0
  B  B19  1  0.895  0.575  0.646  1.0
  B  B20  1  0.105  0.425  0.354  1.0
  B  B21  1  0.564  0.156  0.607  1.0
  B  B22  1  0.064  0.844  0.893  1.0
  B  B23  1  0.605  0.575  0.146  1.0
  O  O24  1  0.391  0.619  0.865  1.0
  O  O25  1  0.029  0.711  0.617  1.0
  O  O26  1  0.764  0.642  0.693  1.0
  O  O27  1  0.088  0.229  0.104  1.0
  O  O28  1  0.360  0.794  0.517  1.0
  O  O29  1  0.862  0.027  0.241  1.0
  O  O30  1  0.362  0.973  0.259  1.0
  O  O31  1  0.860  0.206  0.983  1.0
  O  O32  1  0.264  0.358  0.807  1.0
  O  O33  1  0.588  0.771  0.396  1.0
  O  O34  1  0.529  0.289  0.883  1.0
  O  O35  1  0.891  0.381  0.635  1.0
  O  O36  1  0.109  0.619  0.365  1.0
  O  O37  1  0.471  0.711  0.117  1.0
  O  O38  1  0.412  0.229  0.604  1.0
  O  O39  1  0.736  0.642  0.193  1.0
  O  O40  1  0.140  0.794  0.017  1.0
  O  O41  1  0.638  0.027  0.741  1.0
  O  O42  1  0.138  0.973  0.759  1.0
  O  O43  1  0.640  0.206  0.483  1.0
  O  O44  1  0.912  0.771  0.896  1.0
  O  O45  1  0.236  0.358  0.307  1.0
  O  O46  1  0.971  0.289  0.383  1.0
  O  O47  1  0.609  0.381  0.135  1.0
[/CIF]
.