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 to one O(1), one O(2), one O(3), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form a mixture of corner and edge-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 corner and edge-sharing LiO4 tetrahedra. 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(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one B(2), and two equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Bi(1) atom. In the fourth 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 fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   8.985
_cell_length_c   10.294
_cell_angle_alpha   62.721
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.922
_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  0.244  0.392  0.979  1.0
  Li  Li1  1  0.936  0.294  0.168  1.0
  Li  Li2  1  0.744  0.608  0.521  1.0
  Li  Li3  1  0.717  0.159  0.045  1.0
  Li  Li4  1  0.564  0.294  0.668  1.0
  Li  Li5  1  0.217  0.841  0.455  1.0
  Li  Li6  1  0.783  0.159  0.545  1.0
  Li  Li7  1  0.436  0.706  0.332  1.0
  Li  Li8  1  0.283  0.841  0.955  1.0
  Li  Li9  1  0.256  0.392  0.479  1.0
  Li  Li10  1  0.064  0.706  0.832  1.0
  Li  Li11  1  0.756  0.608  0.021  1.0
  Bi  Bi12  1  0.471  0.189  0.300  1.0
  Bi  Bi13  1  0.029  0.189  0.800  1.0
  Bi  Bi14  1  0.971  0.811  0.200  1.0
  Bi  Bi15  1  0.529  0.811  0.700  1.0
  B  B16  1  0.336  0.539  0.675  1.0
  B  B17  1  0.836  0.461  0.825  1.0
  B  B18  1  0.831  0.951  0.390  1.0
  B  B19  1  0.331  0.049  0.110  1.0
  B  B20  1  0.669  0.951  0.890  1.0
  B  B21  1  0.169  0.049  0.610  1.0
  B  B22  1  0.164  0.539  0.175  1.0
  B  B23  1  0.664  0.461  0.325  1.0
  O  O24  1  0.795  0.615  0.819  1.0
  O  O25  1  0.288  0.580  0.787  1.0
  O  O26  1  0.435  0.662  0.552  1.0
  O  O27  1  0.935  0.338  0.948  1.0
  O  O28  1  0.788  0.420  0.713  1.0
  O  O29  1  0.724  0.995  0.484  1.0
  O  O30  1  0.430  0.201  0.060  1.0
  O  O31  1  0.295  0.385  0.681  1.0
  O  O32  1  0.827  0.063  0.241  1.0
  O  O33  1  0.327  0.937  0.259  1.0
  O  O34  1  0.930  0.799  0.440  1.0
  O  O35  1  0.224  0.005  0.016  1.0
  O  O36  1  0.776  0.995  0.984  1.0
  O  O37  1  0.070  0.201  0.560  1.0
  O  O38  1  0.673  0.063  0.741  1.0
  O  O39  1  0.173  0.937  0.759  1.0
  O  O40  1  0.705  0.615  0.319  1.0
  O  O41  1  0.570  0.799  0.940  1.0
  O  O42  1  0.276  0.005  0.516  1.0
  O  O43  1  0.212  0.580  0.287  1.0
  O  O44  1  0.065  0.662  0.052  1.0
  O  O45  1  0.565  0.338  0.448  1.0
  O  O46  1  0.712  0.420  0.213  1.0
  O  O47  1  0.205  0.385  0.181  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 to one O(1), one O(2), one O(3), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form a mixture of corner and edge-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 corner and edge-sharing LiO4 tetrahedra. 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(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one B(2), and two equivalent Bi(1) atoms. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Bi(1) atom. In the fourth 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 fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.543
_cell_length_b   8.985
_cell_length_c   10.294
_cell_angle_alpha   62.721
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.922
_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  0.244  0.392  0.979  1.0
  Li  Li1  1  0.936  0.294  0.168  1.0
  Li  Li2  1  0.744  0.608  0.521  1.0
  Li  Li3  1  0.717  0.159  0.045  1.0
  Li  Li4  1  0.564  0.294  0.668  1.0
  Li  Li5  1  0.217  0.841  0.455  1.0
  Li  Li6  1  0.783  0.159  0.545  1.0
  Li  Li7  1  0.436  0.706  0.332  1.0
  Li  Li8  1  0.283  0.841  0.955  1.0
  Li  Li9  1  0.256  0.392  0.479  1.0
  Li  Li10  1  0.064  0.706  0.832  1.0
  Li  Li11  1  0.756  0.608  0.021  1.0
  Bi  Bi12  1  0.471  0.189  0.300  1.0
  Bi  Bi13  1  0.029  0.189  0.800  1.0
  Bi  Bi14  1  0.971  0.811  0.200  1.0
  Bi  Bi15  1  0.529  0.811  0.700  1.0
  B  B16  1  0.336  0.539  0.675  1.0
  B  B17  1  0.836  0.461  0.825  1.0
  B  B18  1  0.831  0.951  0.390  1.0
  B  B19  1  0.331  0.049  0.110  1.0
  B  B20  1  0.669  0.951  0.890  1.0
  B  B21  1  0.169  0.049  0.610  1.0
  B  B22  1  0.164  0.539  0.175  1.0
  B  B23  1  0.664  0.461  0.325  1.0
  O  O24  1  0.795  0.615  0.819  1.0
  O  O25  1  0.288  0.580  0.787  1.0
  O  O26  1  0.435  0.662  0.552  1.0
  O  O27  1  0.935  0.338  0.948  1.0
  O  O28  1  0.788  0.420  0.713  1.0
  O  O29  1  0.724  0.995  0.484  1.0
  O  O30  1  0.430  0.201  0.060  1.0
  O  O31  1  0.295  0.385  0.681  1.0
  O  O32  1  0.827  0.063  0.241  1.0
  O  O33  1  0.327  0.937  0.259  1.0
  O  O34  1  0.930  0.799  0.440  1.0
  O  O35  1  0.224  0.005  0.016  1.0
  O  O36  1  0.776  0.995  0.984  1.0
  O  O37  1  0.070  0.201  0.560  1.0
  O  O38  1  0.673  0.063  0.741  1.0
  O  O39  1  0.173  0.937  0.759  1.0
  O  O40  1  0.705  0.615  0.319  1.0
  O  O41  1  0.570  0.799  0.940  1.0
  O  O42  1  0.276  0.005  0.516  1.0
  O  O43  1  0.212  0.580  0.287  1.0
  O  O44  1  0.065  0.662  0.052  1.0
  O  O45  1  0.565  0.338  0.448  1.0
  O  O46  1  0.712  0.420  0.213  1.0
  O  O47  1  0.205  0.385  0.181  1.0
[/CIF]
.