The material structure described by LiBiP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Bi(1)O6 octahedra. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. 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(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Bi(1) and one P(1) 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(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) 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 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.076
_cell_length_b   5.038
_cell_length_c   7.455
_cell_angle_alpha   72.695
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.476
_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  0.212  0.800  0.651  1.0
  Li  Li1  1  0.712  0.200  0.349  1.0
  Bi  Bi2  1  0.058  0.197  0.271  1.0
  Bi  Bi3  1  0.558  0.803  0.729  1.0
  P  P4  1  0.262  0.786  0.077  1.0
  P  P5  1  0.762  0.214  0.923  1.0
  P  P6  1  0.882  0.588  0.561  1.0
  P  P7  1  0.382  0.412  0.439  1.0
  O  O8  1  0.383  0.592  0.219  1.0
  O  O9  1  0.254  0.067  0.115  1.0
  O  O10  1  0.754  0.933  0.885  1.0
  O  O11  1  0.318  0.803  0.881  1.0
  O  O12  1  0.743  0.777  0.522  1.0
  O  O13  1  0.024  0.757  0.536  1.0
  O  O14  1  0.377  0.616  0.557  1.0
  O  O15  1  0.243  0.223  0.478  1.0
  O  O16  1  0.883  0.408  0.781  1.0
  O  O17  1  0.610  0.361  0.881  1.0
  O  O18  1  0.110  0.639  0.119  1.0
  O  O19  1  0.877  0.384  0.443  1.0
  O  O20  1  0.524  0.243  0.464  1.0
  O  O21  1  0.818  0.197  0.119  1.0
[/CIF]
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The material structure described by LiBiP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Bi(1)O6 octahedra. Bi(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form BiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. 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(7) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 43-57°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 45-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Bi(1) and one P(1) 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(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) 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 3-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.076
_cell_length_b   5.038
_cell_length_c   7.455
_cell_angle_alpha   72.695
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.476
_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  0.212  0.800  0.651  1.0
  Li  Li1  1  0.712  0.200  0.349  1.0
  Bi  Bi2  1  0.058  0.197  0.271  1.0
  Bi  Bi3  1  0.558  0.803  0.729  1.0
  P  P4  1  0.262  0.786  0.077  1.0
  P  P5  1  0.762  0.214  0.923  1.0
  P  P6  1  0.882  0.588  0.561  1.0
  P  P7  1  0.382  0.412  0.439  1.0
  O  O8  1  0.383  0.592  0.219  1.0
  O  O9  1  0.254  0.067  0.115  1.0
  O  O10  1  0.754  0.933  0.885  1.0
  O  O11  1  0.318  0.803  0.881  1.0
  O  O12  1  0.743  0.777  0.522  1.0
  O  O13  1  0.024  0.757  0.536  1.0
  O  O14  1  0.377  0.616  0.557  1.0
  O  O15  1  0.243  0.223  0.478  1.0
  O  O16  1  0.883  0.408  0.781  1.0
  O  O17  1  0.610  0.361  0.881  1.0
  O  O18  1  0.110  0.639  0.119  1.0
  O  O19  1  0.877  0.384  0.443  1.0
  O  O20  1  0.524  0.243  0.464  1.0
  O  O21  1  0.818  0.197  0.119  1.0
[/CIF]
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