The material described by LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a water-like geometry to two equivalent O(1) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), 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 distorted bent 150 degrees 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 Bi(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.314
_cell_length_b   7.314
_cell_length_c   10.581
_cell_angle_alpha   78.237
_cell_angle_beta   78.237
_cell_angle_gamma   112.997
_symmetry_Int_Tables_number   1
_cell_volume   484.225
_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  0.864  0.136  0.750  1.0
  Li  Li1  1  0.136  0.864  0.250  1.0
  Bi  Bi2  1  0.127  0.873  0.750  1.0
  Bi  Bi3  1  0.873  0.127  0.250  1.0
  P  P4  1  0.757  0.689  0.549  1.0
  P  P5  1  0.273  0.621  0.010  1.0
  P  P6  1  0.379  0.727  0.490  1.0
  P  P7  1  0.689  0.757  0.049  1.0
  P  P8  1  0.311  0.243  0.951  1.0
  P  P9  1  0.621  0.273  0.510  1.0
  P  P10  1  0.727  0.379  0.990  1.0
  P  P11  1  0.243  0.311  0.451  1.0
  O  O12  1  0.810  0.895  0.903  1.0
  O  O13  1  0.931  0.503  0.876  1.0
  O  O14  1  0.815  0.762  0.663  1.0
  O  O15  1  0.895  0.810  0.403  1.0
  O  O16  1  0.299  0.807  0.903  1.0
  O  O17  1  0.503  0.931  0.376  1.0
  O  O18  1  0.342  0.479  0.936  1.0
  O  O19  1  0.715  0.448  0.583  1.0
  O  O20  1  0.762  0.815  0.163  1.0
  O  O21  1  0.552  0.285  0.917  1.0
  O  O22  1  0.521  0.658  0.564  1.0
  O  O23  1  0.807  0.299  0.403  1.0
  O  O24  1  0.193  0.701  0.597  1.0
  O  O25  1  0.479  0.342  0.436  1.0
  O  O26  1  0.448  0.715  0.083  1.0
  O  O27  1  0.238  0.185  0.837  1.0
  O  O28  1  0.285  0.552  0.417  1.0
  O  O29  1  0.658  0.521  0.064  1.0
  O  O30  1  0.497  0.069  0.624  1.0
  O  O31  1  0.701  0.193  0.097  1.0
  O  O32  1  0.105  0.190  0.597  1.0
  O  O33  1  0.185  0.238  0.337  1.0
  O  O34  1  0.069  0.497  0.124  1.0
  O  O35  1  0.190  0.105  0.097  1.0
[/CIF]
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The material described by LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a water-like geometry to two equivalent O(1) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), 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 distorted bent 150 degrees 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 Bi(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.314
_cell_length_b   7.314
_cell_length_c   10.581
_cell_angle_alpha   78.237
_cell_angle_beta   78.237
_cell_angle_gamma   112.997
_symmetry_Int_Tables_number   1
_cell_volume   484.225
_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  0.864  0.136  0.750  1.0
  Li  Li1  1  0.136  0.864  0.250  1.0
  Bi  Bi2  1  0.127  0.873  0.750  1.0
  Bi  Bi3  1  0.873  0.127  0.250  1.0
  P  P4  1  0.757  0.689  0.549  1.0
  P  P5  1  0.273  0.621  0.010  1.0
  P  P6  1  0.379  0.727  0.490  1.0
  P  P7  1  0.689  0.757  0.049  1.0
  P  P8  1  0.311  0.243  0.951  1.0
  P  P9  1  0.621  0.273  0.510  1.0
  P  P10  1  0.727  0.379  0.990  1.0
  P  P11  1  0.243  0.311  0.451  1.0
  O  O12  1  0.810  0.895  0.903  1.0
  O  O13  1  0.931  0.503  0.876  1.0
  O  O14  1  0.815  0.762  0.663  1.0
  O  O15  1  0.895  0.810  0.403  1.0
  O  O16  1  0.299  0.807  0.903  1.0
  O  O17  1  0.503  0.931  0.376  1.0
  O  O18  1  0.342  0.479  0.936  1.0
  O  O19  1  0.715  0.448  0.583  1.0
  O  O20  1  0.762  0.815  0.163  1.0
  O  O21  1  0.552  0.285  0.917  1.0
  O  O22  1  0.521  0.658  0.564  1.0
  O  O23  1  0.807  0.299  0.403  1.0
  O  O24  1  0.193  0.701  0.597  1.0
  O  O25  1  0.479  0.342  0.436  1.0
  O  O26  1  0.448  0.715  0.083  1.0
  O  O27  1  0.238  0.185  0.837  1.0
  O  O28  1  0.285  0.552  0.417  1.0
  O  O29  1  0.658  0.521  0.064  1.0
  O  O30  1  0.497  0.069  0.624  1.0
  O  O31  1  0.701  0.193  0.097  1.0
  O  O32  1  0.105  0.190  0.597  1.0
  O  O33  1  0.185  0.238  0.337  1.0
  O  O34  1  0.069  0.497  0.124  1.0
  O  O35  1  0.190  0.105  0.097  1.0
[/CIF]
.