The crystal structure described by LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Bi(1)O6 pentagonal pyramids. Bi(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Bi(1)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-62°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Bi(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent P(2) atoms. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiBi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.727
_cell_length_b   10.727
_cell_length_c   5.307
_cell_angle_alpha   77.536
_cell_angle_beta   77.536
_cell_angle_gamma   68.781
_symmetry_Int_Tables_number   1
_cell_volume   549.445
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Bi  Bi2  1  0.649  0.649  0.310  1.0
  Bi  Bi3  1  0.351  0.351  0.690  1.0
  P  P4  1  0.301  0.065  0.538  1.0
  P  P5  1  0.608  0.224  0.164  1.0
  P  P6  1  0.392  0.776  0.836  1.0
  P  P7  1  0.776  0.392  0.836  1.0
  P  P8  1  0.699  0.935  0.462  1.0
  P  P9  1  0.224  0.608  0.164  1.0
  P  P10  1  0.065  0.301  0.538  1.0
  P  P11  1  0.935  0.699  0.462  1.0
  O  O12  1  0.130  0.378  0.651  1.0
  O  O13  1  0.339  0.051  0.258  1.0
  O  O14  1  0.267  0.733  0.000  1.0
  O  O15  1  0.733  0.267  0.000  1.0
  O  O16  1  0.661  0.949  0.742  1.0
  O  O17  1  0.949  0.661  0.742  1.0
  O  O18  1  0.218  0.518  0.989  1.0
  O  O19  1  0.518  0.218  0.989  1.0
  O  O20  1  0.305  0.925  0.724  1.0
  O  O21  1  0.925  0.305  0.724  1.0
  O  O22  1  0.457  0.689  0.623  1.0
  O  O23  1  0.689  0.457  0.623  1.0
  O  O24  1  0.858  0.858  0.389  1.0
  O  O25  1  0.622  0.870  0.349  1.0
  O  O26  1  0.782  0.482  0.011  1.0
  O  O27  1  0.378  0.130  0.651  1.0
  O  O28  1  0.870  0.622  0.349  1.0
  O  O29  1  0.142  0.142  0.611  1.0
  O  O30  1  0.311  0.543  0.377  1.0
  O  O31  1  0.543  0.311  0.377  1.0
  O  O32  1  0.075  0.695  0.276  1.0
  O  O33  1  0.695  0.075  0.276  1.0
  O  O34  1  0.482  0.782  0.011  1.0
  O  O35  1  0.051  0.339  0.258  1.0
[/CIF]
.
The crystal structure described by LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Bi(1)O6 pentagonal pyramids. Bi(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Bi(1)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-62°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Bi(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent P(2) atoms. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiBi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.727
_cell_length_b   10.727
_cell_length_c   5.307
_cell_angle_alpha   77.536
_cell_angle_beta   77.536
_cell_angle_gamma   68.781
_symmetry_Int_Tables_number   1
_cell_volume   549.445
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Bi  Bi2  1  0.649  0.649  0.310  1.0
  Bi  Bi3  1  0.351  0.351  0.690  1.0
  P  P4  1  0.301  0.065  0.538  1.0
  P  P5  1  0.608  0.224  0.164  1.0
  P  P6  1  0.392  0.776  0.836  1.0
  P  P7  1  0.776  0.392  0.836  1.0
  P  P8  1  0.699  0.935  0.462  1.0
  P  P9  1  0.224  0.608  0.164  1.0
  P  P10  1  0.065  0.301  0.538  1.0
  P  P11  1  0.935  0.699  0.462  1.0
  O  O12  1  0.130  0.378  0.651  1.0
  O  O13  1  0.339  0.051  0.258  1.0
  O  O14  1  0.267  0.733  0.000  1.0
  O  O15  1  0.733  0.267  0.000  1.0
  O  O16  1  0.661  0.949  0.742  1.0
  O  O17  1  0.949  0.661  0.742  1.0
  O  O18  1  0.218  0.518  0.989  1.0
  O  O19  1  0.518  0.218  0.989  1.0
  O  O20  1  0.305  0.925  0.724  1.0
  O  O21  1  0.925  0.305  0.724  1.0
  O  O22  1  0.457  0.689  0.623  1.0
  O  O23  1  0.689  0.457  0.623  1.0
  O  O24  1  0.858  0.858  0.389  1.0
  O  O25  1  0.622  0.870  0.349  1.0
  O  O26  1  0.782  0.482  0.011  1.0
  O  O27  1  0.378  0.130  0.651  1.0
  O  O28  1  0.870  0.622  0.349  1.0
  O  O29  1  0.142  0.142  0.611  1.0
  O  O30  1  0.311  0.543  0.377  1.0
  O  O31  1  0.543  0.311  0.377  1.0
  O  O32  1  0.075  0.695  0.276  1.0
  O  O33  1  0.695  0.075  0.276  1.0
  O  O34  1  0.482  0.782  0.011  1.0
  O  O35  1  0.051  0.339  0.258  1.0
[/CIF]
.