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(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Bi(1)O5 trigonal bipyramids and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Bi(1)O5 trigonal bipyramid, and  an edgeedge with one Bi(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. Bi(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form BiO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to 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 2-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.188
_cell_length_b   5.321
_cell_length_c   12.005
_cell_angle_alpha   65.012
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.024
_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  0.973  0.518  0.324  1.0
  Li  Li1  1  0.652  0.444  0.387  1.0
  Li  Li2  1  0.985  0.925  0.905  1.0
  Li  Li3  1  0.152  0.556  0.113  1.0
  Li  Li4  1  0.485  0.075  0.595  1.0
  Li  Li5  1  0.473  0.482  0.176  1.0
  Li  Li6  1  0.527  0.518  0.824  1.0
  Li  Li7  1  0.515  0.925  0.405  1.0
  Li  Li8  1  0.848  0.444  0.887  1.0
  Li  Li9  1  0.015  0.075  0.095  1.0
  Li  Li10  1  0.348  0.556  0.613  1.0
  Li  Li11  1  0.027  0.482  0.676  1.0
  Bi  Bi12  1  0.327  0.973  0.876  1.0
  Bi  Bi13  1  0.827  0.027  0.624  1.0
  Bi  Bi14  1  0.173  0.973  0.376  1.0
  Bi  Bi15  1  0.673  0.027  0.124  1.0
  B  B16  1  0.331  0.461  0.380  1.0
  B  B17  1  0.676  0.964  0.868  1.0
  B  B18  1  0.831  0.539  0.120  1.0
  B  B19  1  0.176  0.036  0.632  1.0
  B  B20  1  0.824  0.964  0.368  1.0
  B  B21  1  0.169  0.461  0.880  1.0
  B  B22  1  0.324  0.036  0.132  1.0
  B  B23  1  0.669  0.539  0.620  1.0
  O  O24  1  0.331  0.813  0.099  1.0
  O  O25  1  0.635  0.334  0.580  1.0
  O  O26  1  0.940  0.715  0.124  1.0
  O  O27  1  0.052  0.174  0.639  1.0
  O  O28  1  0.307  0.130  0.660  1.0
  O  O29  1  0.687  0.558  0.153  1.0
  O  O30  1  0.187  0.442  0.347  1.0
  O  O31  1  0.807  0.870  0.840  1.0
  O  O32  1  0.552  0.826  0.861  1.0
  O  O33  1  0.440  0.285  0.376  1.0
  O  O34  1  0.831  0.187  0.401  1.0
  O  O35  1  0.135  0.666  0.920  1.0
  O  O36  1  0.865  0.334  0.080  1.0
  O  O37  1  0.169  0.813  0.599  1.0
  O  O38  1  0.560  0.715  0.624  1.0
  O  O39  1  0.448  0.174  0.139  1.0
  O  O40  1  0.193  0.130  0.160  1.0
  O  O41  1  0.813  0.558  0.653  1.0
  O  O42  1  0.313  0.442  0.847  1.0
  O  O43  1  0.693  0.870  0.340  1.0
  O  O44  1  0.948  0.826  0.361  1.0
  O  O45  1  0.060  0.285  0.876  1.0
  O  O46  1  0.365  0.666  0.420  1.0
  O  O47  1  0.669  0.187  0.901  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(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Bi(1)O5 trigonal bipyramids and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Bi(1)O5 trigonal bipyramid, and  an edgeedge with one Bi(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(5), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. Bi(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form BiO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to 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 2-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li3Bi(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.188
_cell_length_b   5.321
_cell_length_c   12.005
_cell_angle_alpha   65.012
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.024
_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  0.973  0.518  0.324  1.0
  Li  Li1  1  0.652  0.444  0.387  1.0
  Li  Li2  1  0.985  0.925  0.905  1.0
  Li  Li3  1  0.152  0.556  0.113  1.0
  Li  Li4  1  0.485  0.075  0.595  1.0
  Li  Li5  1  0.473  0.482  0.176  1.0
  Li  Li6  1  0.527  0.518  0.824  1.0
  Li  Li7  1  0.515  0.925  0.405  1.0
  Li  Li8  1  0.848  0.444  0.887  1.0
  Li  Li9  1  0.015  0.075  0.095  1.0
  Li  Li10  1  0.348  0.556  0.613  1.0
  Li  Li11  1  0.027  0.482  0.676  1.0
  Bi  Bi12  1  0.327  0.973  0.876  1.0
  Bi  Bi13  1  0.827  0.027  0.624  1.0
  Bi  Bi14  1  0.173  0.973  0.376  1.0
  Bi  Bi15  1  0.673  0.027  0.124  1.0
  B  B16  1  0.331  0.461  0.380  1.0
  B  B17  1  0.676  0.964  0.868  1.0
  B  B18  1  0.831  0.539  0.120  1.0
  B  B19  1  0.176  0.036  0.632  1.0
  B  B20  1  0.824  0.964  0.368  1.0
  B  B21  1  0.169  0.461  0.880  1.0
  B  B22  1  0.324  0.036  0.132  1.0
  B  B23  1  0.669  0.539  0.620  1.0
  O  O24  1  0.331  0.813  0.099  1.0
  O  O25  1  0.635  0.334  0.580  1.0
  O  O26  1  0.940  0.715  0.124  1.0
  O  O27  1  0.052  0.174  0.639  1.0
  O  O28  1  0.307  0.130  0.660  1.0
  O  O29  1  0.687  0.558  0.153  1.0
  O  O30  1  0.187  0.442  0.347  1.0
  O  O31  1  0.807  0.870  0.840  1.0
  O  O32  1  0.552  0.826  0.861  1.0
  O  O33  1  0.440  0.285  0.376  1.0
  O  O34  1  0.831  0.187  0.401  1.0
  O  O35  1  0.135  0.666  0.920  1.0
  O  O36  1  0.865  0.334  0.080  1.0
  O  O37  1  0.169  0.813  0.599  1.0
  O  O38  1  0.560  0.715  0.624  1.0
  O  O39  1  0.448  0.174  0.139  1.0
  O  O40  1  0.193  0.130  0.160  1.0
  O  O41  1  0.813  0.558  0.653  1.0
  O  O42  1  0.313  0.442  0.847  1.0
  O  O43  1  0.693  0.870  0.340  1.0
  O  O44  1  0.948  0.826  0.361  1.0
  O  O45  1  0.060  0.285  0.876  1.0
  O  O46  1  0.365  0.666  0.420  1.0
  O  O47  1  0.669  0.187  0.901  1.0
[/CIF]
.