The compound described by LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(6) atoms. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Li(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   9.122
_cell_length_b   9.122
_cell_length_c   10.026
_cell_angle_alpha   56.947
_cell_angle_beta   56.947
_cell_angle_gamma   46.751
_symmetry_Int_Tables_number   1
_cell_volume   488.751
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Bi  Bi2  1  0.245  0.755  0.750  1.0
  Bi  Bi3  1  0.755  0.245  0.250  1.0
  P  P4  1  0.311  0.415  0.162  1.0
  P  P5  1  0.687  0.013  0.094  1.0
  P  P6  1  0.987  0.313  0.406  1.0
  P  P7  1  0.585  0.689  0.338  1.0
  P  P8  1  0.415  0.311  0.662  1.0
  P  P9  1  0.013  0.687  0.594  1.0
  P  P10  1  0.313  0.987  0.906  1.0
  P  P11  1  0.689  0.585  0.838  1.0
  O  O12  1  0.757  0.995  0.213  1.0
  O  O13  1  0.175  0.606  0.048  1.0
  O  O14  1  0.167  0.351  0.338  1.0
  O  O15  1  0.454  0.221  0.088  1.0
  O  O16  1  0.563  0.570  0.799  1.0
  O  O17  1  0.779  0.546  0.412  1.0
  O  O18  1  0.649  0.833  0.162  1.0
  O  O19  1  0.990  0.164  0.576  1.0
  O  O20  1  0.394  0.825  0.452  1.0
  O  O21  1  0.836  0.010  0.924  1.0
  O  O22  1  0.005  0.243  0.287  1.0
  O  O23  1  0.430  0.437  0.701  1.0
  O  O24  1  0.570  0.563  0.299  1.0
  O  O25  1  0.995  0.757  0.713  1.0
  O  O26  1  0.164  0.990  0.076  1.0
  O  O27  1  0.606  0.175  0.548  1.0
  O  O28  1  0.010  0.836  0.424  1.0
  O  O29  1  0.351  0.167  0.838  1.0
  O  O30  1  0.221  0.454  0.588  1.0
  O  O31  1  0.437  0.430  0.201  1.0
  O  O32  1  0.546  0.779  0.912  1.0
  O  O33  1  0.833  0.649  0.662  1.0
  O  O34  1  0.825  0.394  0.952  1.0
  O  O35  1  0.243  0.005  0.787  1.0
[/CIF]
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The compound described by LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(6) atoms. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Li(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   9.122
_cell_length_b   9.122
_cell_length_c   10.026
_cell_angle_alpha   56.947
_cell_angle_beta   56.947
_cell_angle_gamma   46.751
_symmetry_Int_Tables_number   1
_cell_volume   488.751
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Bi  Bi2  1  0.245  0.755  0.750  1.0
  Bi  Bi3  1  0.755  0.245  0.250  1.0
  P  P4  1  0.311  0.415  0.162  1.0
  P  P5  1  0.687  0.013  0.094  1.0
  P  P6  1  0.987  0.313  0.406  1.0
  P  P7  1  0.585  0.689  0.338  1.0
  P  P8  1  0.415  0.311  0.662  1.0
  P  P9  1  0.013  0.687  0.594  1.0
  P  P10  1  0.313  0.987  0.906  1.0
  P  P11  1  0.689  0.585  0.838  1.0
  O  O12  1  0.757  0.995  0.213  1.0
  O  O13  1  0.175  0.606  0.048  1.0
  O  O14  1  0.167  0.351  0.338  1.0
  O  O15  1  0.454  0.221  0.088  1.0
  O  O16  1  0.563  0.570  0.799  1.0
  O  O17  1  0.779  0.546  0.412  1.0
  O  O18  1  0.649  0.833  0.162  1.0
  O  O19  1  0.990  0.164  0.576  1.0
  O  O20  1  0.394  0.825  0.452  1.0
  O  O21  1  0.836  0.010  0.924  1.0
  O  O22  1  0.005  0.243  0.287  1.0
  O  O23  1  0.430  0.437  0.701  1.0
  O  O24  1  0.570  0.563  0.299  1.0
  O  O25  1  0.995  0.757  0.713  1.0
  O  O26  1  0.164  0.990  0.076  1.0
  O  O27  1  0.606  0.175  0.548  1.0
  O  O28  1  0.010  0.836  0.424  1.0
  O  O29  1  0.351  0.167  0.838  1.0
  O  O30  1  0.221  0.454  0.588  1.0
  O  O31  1  0.437  0.430  0.201  1.0
  O  O32  1  0.546  0.779  0.912  1.0
  O  O33  1  0.833  0.649  0.662  1.0
  O  O34  1  0.825  0.394  0.952  1.0
  O  O35  1  0.243  0.005  0.787  1.0
[/CIF]
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