The structure described by Li3Bi3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(6) and two equivalent O(8) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are eight 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to 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(1), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Bi(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Li(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Bi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   9.181
_cell_length_c   17.121
_cell_angle_alpha   60.033
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   738.266
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.424  0.383  0.286  1.0
  Li  Li2  1  0.924  0.617  0.214  1.0
  Li  Li3  1  0.076  0.383  0.786  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.576  0.617  0.714  1.0
  Bi  Bi6  1  0.539  0.097  0.133  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  Bi  Bi8  1  0.039  0.903  0.367  1.0
  Bi  Bi9  1  0.500  0.000  0.500  1.0
  Bi  Bi10  1  0.961  0.097  0.633  1.0
  Bi  Bi11  1  0.461  0.903  0.867  1.0
  P  P12  1  0.033  0.235  0.136  1.0
  P  P13  1  0.533  0.765  0.364  1.0
  P  P14  1  0.461  0.730  0.109  1.0
  P  P15  1  0.961  0.270  0.391  1.0
  P  P16  1  0.039  0.730  0.609  1.0
  P  P17  1  0.539  0.270  0.891  1.0
  P  P18  1  0.467  0.235  0.636  1.0
  P  P19  1  0.967  0.765  0.864  1.0
  O  O20  1  0.967  0.107  0.100  1.0
  O  O21  1  0.674  0.878  0.273  1.0
  O  O22  1  0.211  0.369  0.074  1.0
  O  O23  1  0.771  0.287  0.149  1.0
  O  O24  1  0.456  0.708  0.025  1.0
  O  O25  1  0.271  0.713  0.351  1.0
  O  O26  1  0.711  0.631  0.426  1.0
  O  O27  1  0.174  0.122  0.227  1.0
  O  O28  1  0.194  0.772  0.128  1.0
  O  O29  1  0.467  0.893  0.400  1.0
  O  O30  1  0.628  0.891  0.085  1.0
  O  O31  1  0.573  0.582  0.192  1.0
  O  O32  1  0.044  0.708  0.525  1.0
  O  O33  1  0.073  0.418  0.308  1.0
  O  O34  1  0.128  0.109  0.415  1.0
  O  O35  1  0.694  0.228  0.372  1.0
  O  O36  1  0.306  0.772  0.628  1.0
  O  O37  1  0.872  0.891  0.585  1.0
  O  O38  1  0.927  0.582  0.692  1.0
  O  O39  1  0.956  0.292  0.475  1.0
  O  O40  1  0.427  0.418  0.808  1.0
  O  O41  1  0.372  0.109  0.915  1.0
  O  O42  1  0.533  0.107  0.600  1.0
  O  O43  1  0.806  0.228  0.872  1.0
  O  O44  1  0.826  0.878  0.773  1.0
  O  O45  1  0.289  0.369  0.574  1.0
  O  O46  1  0.729  0.287  0.649  1.0
  O  O47  1  0.544  0.292  0.975  1.0
  O  O48  1  0.229  0.713  0.851  1.0
  O  O49  1  0.789  0.631  0.926  1.0
  O  O50  1  0.326  0.122  0.727  1.0
  O  O51  1  0.033  0.893  0.900  1.0
[/CIF]
.
The structure described by Li3Bi3(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(6) and two equivalent O(8) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and two equivalent O(2) atoms. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are eight 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to 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(1), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Bi(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Li(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Bi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.422
_cell_length_b   9.181
_cell_length_c   17.121
_cell_angle_alpha   60.033
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   738.266
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.424  0.383  0.286  1.0
  Li  Li2  1  0.924  0.617  0.214  1.0
  Li  Li3  1  0.076  0.383  0.786  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Li  Li5  1  0.576  0.617  0.714  1.0
  Bi  Bi6  1  0.539  0.097  0.133  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  Bi  Bi8  1  0.039  0.903  0.367  1.0
  Bi  Bi9  1  0.500  0.000  0.500  1.0
  Bi  Bi10  1  0.961  0.097  0.633  1.0
  Bi  Bi11  1  0.461  0.903  0.867  1.0
  P  P12  1  0.033  0.235  0.136  1.0
  P  P13  1  0.533  0.765  0.364  1.0
  P  P14  1  0.461  0.730  0.109  1.0
  P  P15  1  0.961  0.270  0.391  1.0
  P  P16  1  0.039  0.730  0.609  1.0
  P  P17  1  0.539  0.270  0.891  1.0
  P  P18  1  0.467  0.235  0.636  1.0
  P  P19  1  0.967  0.765  0.864  1.0
  O  O20  1  0.967  0.107  0.100  1.0
  O  O21  1  0.674  0.878  0.273  1.0
  O  O22  1  0.211  0.369  0.074  1.0
  O  O23  1  0.771  0.287  0.149  1.0
  O  O24  1  0.456  0.708  0.025  1.0
  O  O25  1  0.271  0.713  0.351  1.0
  O  O26  1  0.711  0.631  0.426  1.0
  O  O27  1  0.174  0.122  0.227  1.0
  O  O28  1  0.194  0.772  0.128  1.0
  O  O29  1  0.467  0.893  0.400  1.0
  O  O30  1  0.628  0.891  0.085  1.0
  O  O31  1  0.573  0.582  0.192  1.0
  O  O32  1  0.044  0.708  0.525  1.0
  O  O33  1  0.073  0.418  0.308  1.0
  O  O34  1  0.128  0.109  0.415  1.0
  O  O35  1  0.694  0.228  0.372  1.0
  O  O36  1  0.306  0.772  0.628  1.0
  O  O37  1  0.872  0.891  0.585  1.0
  O  O38  1  0.927  0.582  0.692  1.0
  O  O39  1  0.956  0.292  0.475  1.0
  O  O40  1  0.427  0.418  0.808  1.0
  O  O41  1  0.372  0.109  0.915  1.0
  O  O42  1  0.533  0.107  0.600  1.0
  O  O43  1  0.806  0.228  0.872  1.0
  O  O44  1  0.826  0.878  0.773  1.0
  O  O45  1  0.289  0.369  0.574  1.0
  O  O46  1  0.729  0.287  0.649  1.0
  O  O47  1  0.544  0.292  0.975  1.0
  O  O48  1  0.229  0.713  0.851  1.0
  O  O49  1  0.789  0.631  0.926  1.0
  O  O50  1  0.326  0.122  0.727  1.0
  O  O51  1  0.033  0.893  0.900  1.0
[/CIF]
.