The crystal structure described by Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted BiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-69°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Bi(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.875
_cell_length_b   8.875
_cell_length_c   9.254
_cell_angle_alpha   63.641
_cell_angle_beta   63.641
_cell_angle_gamma   63.326
_symmetry_Int_Tables_number   1
_cell_volume   555.706
_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  0.108  0.892  0.250  1.0
  Li  Li1  1  0.539  0.822  0.210  1.0
  Li  Li2  1  0.822  0.539  0.710  1.0
  Li  Li3  1  0.461  0.178  0.790  1.0
  Li  Li4  1  0.178  0.461  0.290  1.0
  Li  Li5  1  0.892  0.108  0.750  1.0
  Bi  Bi6  1  0.847  0.338  0.357  1.0
  Bi  Bi7  1  0.153  0.662  0.643  1.0
  Bi  Bi8  1  0.338  0.847  0.857  1.0
  Bi  Bi9  1  0.662  0.153  0.143  1.0
  P  P10  1  0.753  0.957  0.576  1.0
  P  P11  1  0.247  0.043  0.424  1.0
  P  P12  1  0.583  0.417  0.750  1.0
  P  P13  1  0.957  0.753  0.076  1.0
  P  P14  1  0.043  0.247  0.924  1.0
  P  P15  1  0.417  0.583  0.250  1.0
  O  O16  1  0.927  0.179  0.898  1.0
  O  O17  1  0.232  0.595  0.392  1.0
  O  O18  1  0.405  0.768  0.108  1.0
  O  O19  1  0.768  0.405  0.608  1.0
  O  O20  1  0.027  0.760  0.888  1.0
  O  O21  1  0.821  0.073  0.602  1.0
  O  O22  1  0.760  0.027  0.388  1.0
  O  O23  1  0.240  0.973  0.612  1.0
  O  O24  1  0.241  0.128  0.882  1.0
  O  O25  1  0.973  0.240  0.112  1.0
  O  O26  1  0.445  0.435  0.186  1.0
  O  O27  1  0.179  0.927  0.398  1.0
  O  O28  1  0.562  0.973  0.701  1.0
  O  O29  1  0.438  0.027  0.299  1.0
  O  O30  1  0.027  0.438  0.799  1.0
  O  O31  1  0.555  0.565  0.814  1.0
  O  O32  1  0.128  0.241  0.382  1.0
  O  O33  1  0.973  0.562  0.201  1.0
  O  O34  1  0.872  0.759  0.618  1.0
  O  O35  1  0.595  0.232  0.892  1.0
  O  O36  1  0.565  0.555  0.314  1.0
  O  O37  1  0.435  0.445  0.686  1.0
  O  O38  1  0.759  0.872  0.118  1.0
  O  O39  1  0.073  0.821  0.102  1.0
[/CIF]
.
The crystal structure described by Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted BiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-69°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Bi(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3Bi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.875
_cell_length_b   8.875
_cell_length_c   9.254
_cell_angle_alpha   63.641
_cell_angle_beta   63.641
_cell_angle_gamma   63.326
_symmetry_Int_Tables_number   1
_cell_volume   555.706
_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  0.108  0.892  0.250  1.0
  Li  Li1  1  0.539  0.822  0.210  1.0
  Li  Li2  1  0.822  0.539  0.710  1.0
  Li  Li3  1  0.461  0.178  0.790  1.0
  Li  Li4  1  0.178  0.461  0.290  1.0
  Li  Li5  1  0.892  0.108  0.750  1.0
  Bi  Bi6  1  0.847  0.338  0.357  1.0
  Bi  Bi7  1  0.153  0.662  0.643  1.0
  Bi  Bi8  1  0.338  0.847  0.857  1.0
  Bi  Bi9  1  0.662  0.153  0.143  1.0
  P  P10  1  0.753  0.957  0.576  1.0
  P  P11  1  0.247  0.043  0.424  1.0
  P  P12  1  0.583  0.417  0.750  1.0
  P  P13  1  0.957  0.753  0.076  1.0
  P  P14  1  0.043  0.247  0.924  1.0
  P  P15  1  0.417  0.583  0.250  1.0
  O  O16  1  0.927  0.179  0.898  1.0
  O  O17  1  0.232  0.595  0.392  1.0
  O  O18  1  0.405  0.768  0.108  1.0
  O  O19  1  0.768  0.405  0.608  1.0
  O  O20  1  0.027  0.760  0.888  1.0
  O  O21  1  0.821  0.073  0.602  1.0
  O  O22  1  0.760  0.027  0.388  1.0
  O  O23  1  0.240  0.973  0.612  1.0
  O  O24  1  0.241  0.128  0.882  1.0
  O  O25  1  0.973  0.240  0.112  1.0
  O  O26  1  0.445  0.435  0.186  1.0
  O  O27  1  0.179  0.927  0.398  1.0
  O  O28  1  0.562  0.973  0.701  1.0
  O  O29  1  0.438  0.027  0.299  1.0
  O  O30  1  0.027  0.438  0.799  1.0
  O  O31  1  0.555  0.565  0.814  1.0
  O  O32  1  0.128  0.241  0.382  1.0
  O  O33  1  0.973  0.562  0.201  1.0
  O  O34  1  0.872  0.759  0.618  1.0
  O  O35  1  0.595  0.232  0.892  1.0
  O  O36  1  0.565  0.555  0.314  1.0
  O  O37  1  0.435  0.445  0.686  1.0
  O  O38  1  0.759  0.872  0.118  1.0
  O  O39  1  0.073  0.821  0.102  1.0
[/CIF]
.