The material 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 to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Bi(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Bi(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 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(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Bi(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form BiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), 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(3), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2BiB tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and  an edgeedge with one O(3)Li3B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one B(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OLi2BiB tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2BiB tetrahedra, corners with three equivalent O(3)Li3B tetrahedra, and  an edgeedge with one O(4)Li2BiB tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one B(2), 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   5.106
_cell_length_b   7.119
_cell_length_c   8.309
_cell_angle_alpha   69.998
_cell_angle_beta   87.648
_cell_angle_gamma   88.364
_symmetry_Int_Tables_number   1
_cell_volume   283.538
_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  0.178  0.073  0.080  1.0
  Li  Li1  1  0.314  0.949  0.737  1.0
  Li  Li2  1  0.324  0.238  0.374  1.0
  Li  Li3  1  0.676  0.762  0.626  1.0
  Li  Li4  1  0.686  0.051  0.263  1.0
  Li  Li5  1  0.822  0.927  0.920  1.0
  Bi  Bi6  1  0.168  0.436  0.713  1.0
  Bi  Bi7  1  0.832  0.564  0.287  1.0
  B  B8  1  0.176  0.860  0.435  1.0
  B  B9  1  0.337  0.689  0.081  1.0
  B  B10  1  0.663  0.311  0.919  1.0
  B  B11  1  0.824  0.140  0.565  1.0
  O  O12  1  0.083  0.194  0.582  1.0
  O  O13  1  0.248  0.523  0.222  1.0
  O  O14  1  0.170  0.829  0.982  1.0
  O  O15  1  0.295  0.765  0.594  1.0
  O  O16  1  0.309  0.999  0.305  1.0
  O  O17  1  0.392  0.293  0.946  1.0
  O  O18  1  0.608  0.707  0.054  1.0
  O  O19  1  0.691  0.001  0.695  1.0
  O  O20  1  0.705  0.235  0.406  1.0
  O  O21  1  0.830  0.171  0.018  1.0
  O  O22  1  0.752  0.477  0.778  1.0
  O  O23  1  0.917  0.806  0.418  1.0
[/CIF]
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The material 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 to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Bi(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Bi(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Bi(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 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(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Bi(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form BiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), 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(3), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2BiB tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and  an edgeedge with one O(3)Li3B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one B(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OLi2BiB tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2BiB tetrahedra, corners with three equivalent O(3)Li3B tetrahedra, and  an edgeedge with one O(4)Li2BiB tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one B(2), 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   5.106
_cell_length_b   7.119
_cell_length_c   8.309
_cell_angle_alpha   69.998
_cell_angle_beta   87.648
_cell_angle_gamma   88.364
_symmetry_Int_Tables_number   1
_cell_volume   283.538
_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  0.178  0.073  0.080  1.0
  Li  Li1  1  0.314  0.949  0.737  1.0
  Li  Li2  1  0.324  0.238  0.374  1.0
  Li  Li3  1  0.676  0.762  0.626  1.0
  Li  Li4  1  0.686  0.051  0.263  1.0
  Li  Li5  1  0.822  0.927  0.920  1.0
  Bi  Bi6  1  0.168  0.436  0.713  1.0
  Bi  Bi7  1  0.832  0.564  0.287  1.0
  B  B8  1  0.176  0.860  0.435  1.0
  B  B9  1  0.337  0.689  0.081  1.0
  B  B10  1  0.663  0.311  0.919  1.0
  B  B11  1  0.824  0.140  0.565  1.0
  O  O12  1  0.083  0.194  0.582  1.0
  O  O13  1  0.248  0.523  0.222  1.0
  O  O14  1  0.170  0.829  0.982  1.0
  O  O15  1  0.295  0.765  0.594  1.0
  O  O16  1  0.309  0.999  0.305  1.0
  O  O17  1  0.392  0.293  0.946  1.0
  O  O18  1  0.608  0.707  0.054  1.0
  O  O19  1  0.691  0.001  0.695  1.0
  O  O20  1  0.705  0.235  0.406  1.0
  O  O21  1  0.830  0.171  0.018  1.0
  O  O22  1  0.752  0.477  0.778  1.0
  O  O23  1  0.917  0.806  0.418  1.0
[/CIF]
.