The material structure described by LiBiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Bi(1)O6 octahedra. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. 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 corners with three equivalent Li(1)O6 octahedra, 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 37-60°. There are four inequivalent O sites. In the first 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 second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), 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 linear geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   4.750
_cell_angle_alpha   82.546
_cell_angle_beta   82.546
_cell_angle_gamma   105.733
_symmetry_Int_Tables_number   1
_cell_volume   146.330
_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  0.703  0.297  0.500  1.0
  Bi  Bi1  1  0.077  0.923  0.500  1.0
  P  P2  1  0.607  0.805  0.087  1.0
  P  P3  1  0.195  0.393  0.913  1.0
  O  O4  1  0.746  0.972  0.799  1.0
  O  O5  1  0.467  0.944  0.263  1.0
  O  O6  1  0.768  0.685  0.260  1.0
  O  O7  1  0.315  0.232  0.740  1.0
  O  O8  1  0.028  0.254  0.201  1.0
  O  O9  1  0.422  0.578  0.000  1.0
  O  O10  1  0.056  0.533  0.737  1.0
[/CIF]
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The material structure described by LiBiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Bi(1)O6 octahedra. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. 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 corners with three equivalent Li(1)O6 octahedra, 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 37-60°. There are four inequivalent O sites. In the first 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 second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), 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 linear geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   4.750
_cell_angle_alpha   82.546
_cell_angle_beta   82.546
_cell_angle_gamma   105.733
_symmetry_Int_Tables_number   1
_cell_volume   146.330
_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  0.703  0.297  0.500  1.0
  Bi  Bi1  1  0.077  0.923  0.500  1.0
  P  P2  1  0.607  0.805  0.087  1.0
  P  P3  1  0.195  0.393  0.913  1.0
  O  O4  1  0.746  0.972  0.799  1.0
  O  O5  1  0.467  0.944  0.263  1.0
  O  O6  1  0.768  0.685  0.260  1.0
  O  O7  1  0.315  0.232  0.740  1.0
  O  O8  1  0.028  0.254  0.201  1.0
  O  O9  1  0.422  0.578  0.000  1.0
  O  O10  1  0.056  0.533  0.737  1.0
[/CIF]
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