The compound described by Li3Bi5(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(13), one O(23), one O(24), and one O(5) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(18), and one O(4) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(13), one O(2), one O(20), and one O(23) atom. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(15), one O(2), one O(5), and one O(7) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(21), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Bi site, Bi(3) is bonded to one O(16), one O(17), one O(18), one O(22), one O(8), and one O(9) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Bi(4)O6 pentagonal pyramid. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(3), and one O(6) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Bi(3)O6 pentagonal pyramid. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(19), one O(20), one O(24), and one O(7) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(10), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(16), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the fourth P site, P(4) is bonded to one O(15), one O(17), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the fifth P site, P(5) is bonded to one O(14), one O(18), one O(24), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the sixth P site, P(6) is bonded to one O(20), one O(22), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Bi(4), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Bi(1), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(4), and one P(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Bi(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Bi(1), one Bi(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Bi(2), one Bi(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Bi(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Bi(5) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Bi(1), one Bi(5), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Bi(3), one Bi(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Bi(5) and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Bi(5), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Bi(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Bi(3), one Bi(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Bi(5), and one P(5) atom. is represented by the CIF card [CIF]
data_Li3Bi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.846
_cell_length_c   8.853
_cell_angle_alpha   108.700
_cell_angle_beta   109.750
_cell_angle_gamma   109.273
_symmetry_Int_Tables_number   1
_cell_volume   531.784
_cell_formula_units_Z   1
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  0.505  0.974  0.775  1.0
  Li  Li1  1  0.997  0.280  0.492  1.0
  Li  Li2  1  0.701  0.731  0.718  1.0
  Bi  Bi3  1  0.834  0.491  0.989  1.0
  Bi  Bi4  1  0.514  0.012  0.353  1.0
  Bi  Bi5  1  0.343  0.501  0.987  1.0
  Bi  Bi6  1  0.144  0.161  0.163  1.0
  Bi  Bi7  1  0.002  0.840  0.513  1.0
  P  P8  1  0.748  0.876  0.120  1.0
  P  P9  1  0.253  0.623  0.374  1.0
  P  P10  1  0.121  0.753  0.881  1.0
  P  P11  1  0.625  0.379  0.253  1.0
  P  P12  1  0.369  0.244  0.627  1.0
  P  P13  1  0.874  0.128  0.747  1.0
  O  O14  1  0.923  0.067  0.265  1.0
  O  O15  1  0.921  0.689  0.848  1.0
  O  O16  1  0.337  0.187  0.425  1.0
  O  O17  1  0.841  0.161  0.580  1.0
  O  O18  1  0.742  0.159  0.816  1.0
  O  O19  1  0.258  0.918  0.082  1.0
  O  O20  1  0.087  0.666  0.343  1.0
  O  O21  1  0.303  0.646  0.224  1.0
  O  O22  1  0.588  0.848  0.172  1.0
  O  O23  1  0.165  0.418  0.330  1.0
  O  O24  1  0.160  0.823  0.751  1.0
  O  O25  1  0.800  0.728  0.146  1.0
  O  O26  1  0.423  0.750  0.562  1.0
  O  O27  1  0.571  0.408  0.756  1.0
  O  O28  1  0.655  0.352  0.086  1.0
  O  O29  1  0.159  0.589  0.851  1.0
  O  O30  1  0.419  0.342  0.185  1.0
  O  O31  1  0.235  0.312  0.659  1.0
  O  O32  1  0.755  0.575  0.418  1.0
  O  O33  1  0.855  0.936  0.695  1.0
  O  O34  1  0.657  0.242  0.316  1.0
  O  O35  1  0.079  0.270  0.915  1.0
  O  O36  1  0.676  0.849  0.928  1.0
  O  O37  1  0.340  0.074  0.652  1.0
[/CIF]
.
The compound described by Li3Bi5(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(13), one O(23), one O(24), and one O(5) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(18), and one O(4) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(13), one O(2), one O(20), and one O(23) atom. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(15), one O(2), one O(5), and one O(7) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(21), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the third Bi site, Bi(3) is bonded to one O(16), one O(17), one O(18), one O(22), one O(8), and one O(9) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Bi(4)O6 pentagonal pyramid. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(3), and one O(6) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Bi(3)O6 pentagonal pyramid. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(19), one O(20), one O(24), and one O(7) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(10), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(16), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the fourth P site, P(4) is bonded to one O(15), one O(17), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the fifth P site, P(5) is bonded to one O(14), one O(18), one O(24), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. In the sixth P site, P(6) is bonded to one O(20), one O(22), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 pentagonal pyramid and  a cornercorner with one Bi(4)O6 pentagonal pyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Bi(4), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Bi(1), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(4), and one P(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Bi(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Bi(1), one Bi(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Bi(2), one Bi(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Bi(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Bi(5) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Bi(1), one Bi(5), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Bi(3), one Bi(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one Bi(3), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Bi(5) and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Bi(5), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Bi(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Bi(3), one Bi(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Bi(5), and one P(5) atom. is represented by the CIF card [CIF]
data_Li3Bi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.846
_cell_length_c   8.853
_cell_angle_alpha   108.700
_cell_angle_beta   109.750
_cell_angle_gamma   109.273
_symmetry_Int_Tables_number   1
_cell_volume   531.784
_cell_formula_units_Z   1
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  0.505  0.974  0.775  1.0
  Li  Li1  1  0.997  0.280  0.492  1.0
  Li  Li2  1  0.701  0.731  0.718  1.0
  Bi  Bi3  1  0.834  0.491  0.989  1.0
  Bi  Bi4  1  0.514  0.012  0.353  1.0
  Bi  Bi5  1  0.343  0.501  0.987  1.0
  Bi  Bi6  1  0.144  0.161  0.163  1.0
  Bi  Bi7  1  0.002  0.840  0.513  1.0
  P  P8  1  0.748  0.876  0.120  1.0
  P  P9  1  0.253  0.623  0.374  1.0
  P  P10  1  0.121  0.753  0.881  1.0
  P  P11  1  0.625  0.379  0.253  1.0
  P  P12  1  0.369  0.244  0.627  1.0
  P  P13  1  0.874  0.128  0.747  1.0
  O  O14  1  0.923  0.067  0.265  1.0
  O  O15  1  0.921  0.689  0.848  1.0
  O  O16  1  0.337  0.187  0.425  1.0
  O  O17  1  0.841  0.161  0.580  1.0
  O  O18  1  0.742  0.159  0.816  1.0
  O  O19  1  0.258  0.918  0.082  1.0
  O  O20  1  0.087  0.666  0.343  1.0
  O  O21  1  0.303  0.646  0.224  1.0
  O  O22  1  0.588  0.848  0.172  1.0
  O  O23  1  0.165  0.418  0.330  1.0
  O  O24  1  0.160  0.823  0.751  1.0
  O  O25  1  0.800  0.728  0.146  1.0
  O  O26  1  0.423  0.750  0.562  1.0
  O  O27  1  0.571  0.408  0.756  1.0
  O  O28  1  0.655  0.352  0.086  1.0
  O  O29  1  0.159  0.589  0.851  1.0
  O  O30  1  0.419  0.342  0.185  1.0
  O  O31  1  0.235  0.312  0.659  1.0
  O  O32  1  0.755  0.575  0.418  1.0
  O  O33  1  0.855  0.936  0.695  1.0
  O  O34  1  0.657  0.242  0.316  1.0
  O  O35  1  0.079  0.270  0.915  1.0
  O  O36  1  0.676  0.849  0.928  1.0
  O  O37  1  0.340  0.074  0.652  1.0
[/CIF]
.