The material structure described by LiBiP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) 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 BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three 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(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees 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 bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   13.948
_cell_angle_alpha   75.465
_cell_angle_beta   75.465
_cell_angle_gamma   82.965
_symmetry_Int_Tables_number   1
_cell_volume   600.248
_cell_formula_units_Z   4
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  0.995  0.771  0.625  1.0
  Li  Li1  1  0.771  0.995  0.125  1.0
  Li  Li2  1  0.229  0.005  0.875  1.0
  Li  Li3  1  0.005  0.229  0.375  1.0
  Bi  Bi4  1  0.861  0.395  0.859  1.0
  Bi  Bi5  1  0.139  0.605  0.141  1.0
  Bi  Bi6  1  0.395  0.861  0.359  1.0
  Bi  Bi7  1  0.605  0.139  0.641  1.0
  P  P8  1  0.415  0.321  0.428  1.0
  P  P9  1  0.321  0.415  0.928  1.0
  P  P10  1  0.585  0.679  0.572  1.0
  P  P11  1  0.111  0.252  0.629  1.0
  P  P12  1  0.679  0.585  0.072  1.0
  P  P13  1  0.252  0.111  0.129  1.0
  P  P14  1  0.889  0.748  0.371  1.0
  P  P15  1  0.748  0.889  0.871  1.0
  O  O16  1  0.195  0.299  0.886  1.0
  O  O17  1  0.123  0.976  0.097  1.0
  O  O18  1  0.990  0.423  0.678  1.0
  O  O19  1  0.202  0.599  0.967  1.0
  O  O20  1  0.010  0.577  0.322  1.0
  O  O21  1  0.114  0.251  0.194  1.0
  O  O22  1  0.401  0.798  0.533  1.0
  O  O23  1  0.798  0.401  0.033  1.0
  O  O24  1  0.471  0.524  0.356  1.0
  O  O25  1  0.749  0.886  0.306  1.0
  O  O26  1  0.299  0.195  0.386  1.0
  O  O27  1  0.976  0.123  0.597  1.0
  O  O28  1  0.701  0.805  0.614  1.0
  O  O29  1  0.877  0.024  0.903  1.0
  O  O30  1  0.524  0.471  0.856  1.0
  O  O31  1  0.529  0.476  0.644  1.0
  O  O32  1  0.381  0.252  0.026  1.0
  O  O33  1  0.252  0.381  0.526  1.0
  O  O34  1  0.024  0.877  0.403  1.0
  O  O35  1  0.423  0.990  0.178  1.0
  O  O36  1  0.251  0.114  0.694  1.0
  O  O37  1  0.748  0.619  0.474  1.0
  O  O38  1  0.805  0.701  0.114  1.0
  O  O39  1  0.619  0.748  0.974  1.0
  O  O40  1  0.599  0.202  0.467  1.0
  O  O41  1  0.577  0.010  0.822  1.0
  O  O42  1  0.476  0.529  0.144  1.0
  O  O43  1  0.886  0.749  0.806  1.0
[/CIF]
.
The material structure described by LiBiP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) 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 BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three 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(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees 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 bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   13.948
_cell_angle_alpha   75.465
_cell_angle_beta   75.465
_cell_angle_gamma   82.965
_symmetry_Int_Tables_number   1
_cell_volume   600.248
_cell_formula_units_Z   4
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  0.995  0.771  0.625  1.0
  Li  Li1  1  0.771  0.995  0.125  1.0
  Li  Li2  1  0.229  0.005  0.875  1.0
  Li  Li3  1  0.005  0.229  0.375  1.0
  Bi  Bi4  1  0.861  0.395  0.859  1.0
  Bi  Bi5  1  0.139  0.605  0.141  1.0
  Bi  Bi6  1  0.395  0.861  0.359  1.0
  Bi  Bi7  1  0.605  0.139  0.641  1.0
  P  P8  1  0.415  0.321  0.428  1.0
  P  P9  1  0.321  0.415  0.928  1.0
  P  P10  1  0.585  0.679  0.572  1.0
  P  P11  1  0.111  0.252  0.629  1.0
  P  P12  1  0.679  0.585  0.072  1.0
  P  P13  1  0.252  0.111  0.129  1.0
  P  P14  1  0.889  0.748  0.371  1.0
  P  P15  1  0.748  0.889  0.871  1.0
  O  O16  1  0.195  0.299  0.886  1.0
  O  O17  1  0.123  0.976  0.097  1.0
  O  O18  1  0.990  0.423  0.678  1.0
  O  O19  1  0.202  0.599  0.967  1.0
  O  O20  1  0.010  0.577  0.322  1.0
  O  O21  1  0.114  0.251  0.194  1.0
  O  O22  1  0.401  0.798  0.533  1.0
  O  O23  1  0.798  0.401  0.033  1.0
  O  O24  1  0.471  0.524  0.356  1.0
  O  O25  1  0.749  0.886  0.306  1.0
  O  O26  1  0.299  0.195  0.386  1.0
  O  O27  1  0.976  0.123  0.597  1.0
  O  O28  1  0.701  0.805  0.614  1.0
  O  O29  1  0.877  0.024  0.903  1.0
  O  O30  1  0.524  0.471  0.856  1.0
  O  O31  1  0.529  0.476  0.644  1.0
  O  O32  1  0.381  0.252  0.026  1.0
  O  O33  1  0.252  0.381  0.526  1.0
  O  O34  1  0.024  0.877  0.403  1.0
  O  O35  1  0.423  0.990  0.178  1.0
  O  O36  1  0.251  0.114  0.694  1.0
  O  O37  1  0.748  0.619  0.474  1.0
  O  O38  1  0.805  0.701  0.114  1.0
  O  O39  1  0.619  0.748  0.974  1.0
  O  O40  1  0.599  0.202  0.467  1.0
  O  O41  1  0.577  0.010  0.822  1.0
  O  O42  1  0.476  0.529  0.144  1.0
  O  O43  1  0.886  0.749  0.806  1.0
[/CIF]
.