The material structure described by Li3Bi2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Bi(2)O6 octahedra, and  an edgeedge with one Bi(3)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(9), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), and two equivalent O(2) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Bi(2)O6 octahedra. In the second Bi site, Bi(2) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Bi(1)O6 octahedra. In the third Bi site, Bi(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second P site, P(2) is bonded to one O(4), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Bi(2), and one P(1) atom to form distorted edge-sharing OLi2BiP tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Bi(3), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.158
_cell_length_b   5.158
_cell_length_c   20.742
_cell_angle_alpha   89.561
_cell_angle_beta   89.561
_cell_angle_gamma   66.260
_symmetry_Int_Tables_number   1
_cell_volume   505.079
_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  1.000  1.000  0.659  1.0
  Li  Li1  1  0.656  0.656  0.403  1.0
  Li  Li2  1  0.661  0.661  0.729  1.0
  Li  Li3  1  0.000  0.000  0.341  1.0
  Li  Li4  1  0.339  0.339  0.271  1.0
  Li  Li5  1  0.344  0.344  0.597  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.002  0.002  0.821  1.0
  Bi  Bi8  1  0.998  0.998  0.179  1.0
  Bi  Bi9  1  0.000  0.000  0.500  1.0
  P  P10  1  0.646  0.646  0.262  1.0
  P  P11  1  0.641  0.641  0.906  1.0
  P  P12  1  0.645  0.645  0.584  1.0
  P  P13  1  0.359  0.359  0.094  1.0
  P  P14  1  0.355  0.355  0.416  1.0
  P  P15  1  0.354  0.354  0.738  1.0
  O  O16  1  0.307  0.762  0.911  1.0
  O  O17  1  0.311  0.753  0.263  1.0
  O  O18  1  0.311  0.754  0.586  1.0
  O  O19  1  0.238  0.693  0.089  1.0
  O  O20  1  0.247  0.689  0.737  1.0
  O  O21  1  0.246  0.689  0.414  1.0
  O  O22  1  0.252  0.252  0.036  1.0
  O  O23  1  0.249  0.249  0.680  1.0
  O  O24  1  0.246  0.246  0.359  1.0
  O  O25  1  0.721  0.721  0.839  1.0
  O  O26  1  0.737  0.737  0.197  1.0
  O  O27  1  0.748  0.748  0.964  1.0
  O  O28  1  0.751  0.751  0.320  1.0
  O  O29  1  0.269  0.269  0.482  1.0
  O  O30  1  0.279  0.279  0.161  1.0
  O  O31  1  0.731  0.731  0.518  1.0
  O  O32  1  0.754  0.754  0.641  1.0
  O  O33  1  0.263  0.263  0.803  1.0
  O  O34  1  0.693  0.238  0.089  1.0
  O  O35  1  0.689  0.247  0.737  1.0
  O  O36  1  0.689  0.246  0.414  1.0
  O  O37  1  0.762  0.307  0.911  1.0
  O  O38  1  0.754  0.311  0.586  1.0
  O  O39  1  0.753  0.311  0.263  1.0
[/CIF]
.
The material structure described by Li3Bi2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Bi(2)O6 octahedra, and  an edgeedge with one Bi(3)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(9), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), and two equivalent O(2) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Bi(2)O6 octahedra. In the second Bi site, Bi(2) is bonded to one O(7), one O(8), two equivalent O(1), and two equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Bi(1)O6 octahedra. In the third Bi site, Bi(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(8), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second P site, P(2) is bonded to one O(4), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Bi(2), and one P(1) atom to form distorted edge-sharing OLi2BiP tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(3), and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Bi(3), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.158
_cell_length_b   5.158
_cell_length_c   20.742
_cell_angle_alpha   89.561
_cell_angle_beta   89.561
_cell_angle_gamma   66.260
_symmetry_Int_Tables_number   1
_cell_volume   505.079
_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  1.000  1.000  0.659  1.0
  Li  Li1  1  0.656  0.656  0.403  1.0
  Li  Li2  1  0.661  0.661  0.729  1.0
  Li  Li3  1  0.000  0.000  0.341  1.0
  Li  Li4  1  0.339  0.339  0.271  1.0
  Li  Li5  1  0.344  0.344  0.597  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  Bi  Bi7  1  0.002  0.002  0.821  1.0
  Bi  Bi8  1  0.998  0.998  0.179  1.0
  Bi  Bi9  1  0.000  0.000  0.500  1.0
  P  P10  1  0.646  0.646  0.262  1.0
  P  P11  1  0.641  0.641  0.906  1.0
  P  P12  1  0.645  0.645  0.584  1.0
  P  P13  1  0.359  0.359  0.094  1.0
  P  P14  1  0.355  0.355  0.416  1.0
  P  P15  1  0.354  0.354  0.738  1.0
  O  O16  1  0.307  0.762  0.911  1.0
  O  O17  1  0.311  0.753  0.263  1.0
  O  O18  1  0.311  0.754  0.586  1.0
  O  O19  1  0.238  0.693  0.089  1.0
  O  O20  1  0.247  0.689  0.737  1.0
  O  O21  1  0.246  0.689  0.414  1.0
  O  O22  1  0.252  0.252  0.036  1.0
  O  O23  1  0.249  0.249  0.680  1.0
  O  O24  1  0.246  0.246  0.359  1.0
  O  O25  1  0.721  0.721  0.839  1.0
  O  O26  1  0.737  0.737  0.197  1.0
  O  O27  1  0.748  0.748  0.964  1.0
  O  O28  1  0.751  0.751  0.320  1.0
  O  O29  1  0.269  0.269  0.482  1.0
  O  O30  1  0.279  0.279  0.161  1.0
  O  O31  1  0.731  0.731  0.518  1.0
  O  O32  1  0.754  0.754  0.641  1.0
  O  O33  1  0.263  0.263  0.803  1.0
  O  O34  1  0.693  0.238  0.089  1.0
  O  O35  1  0.689  0.247  0.737  1.0
  O  O36  1  0.689  0.246  0.414  1.0
  O  O37  1  0.762  0.307  0.911  1.0
  O  O38  1  0.754  0.311  0.586  1.0
  O  O39  1  0.753  0.311  0.263  1.0
[/CIF]
.