The material 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(5) and two equivalent O(6) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) 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(2), 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 distorted single-bond geometry to one Bi(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(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 bent 120 degrees geometry to one P(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(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Bi(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   8.895
_cell_length_b   8.895
_cell_length_c   9.705
_cell_angle_alpha   57.259
_cell_angle_beta   57.259
_cell_angle_gamma   46.508
_symmetry_Int_Tables_number   1
_cell_volume   450.289
_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  0.700  0.300  0.750  1.0
  Li  Li1  1  0.300  0.700  0.250  1.0
  Bi  Bi2  1  0.193  0.807  0.750  1.0
  Bi  Bi3  1  0.807  0.193  0.250  1.0
  P  P4  1  0.006  0.700  0.196  1.0
  P  P5  1  0.419  0.303  0.115  1.0
  P  P6  1  0.697  0.581  0.385  1.0
  P  P7  1  0.300  0.994  0.304  1.0
  P  P8  1  0.700  0.006  0.696  1.0
  P  P9  1  0.303  0.419  0.615  1.0
  P  P10  1  0.581  0.697  0.885  1.0
  P  P11  1  0.994  0.300  0.804  1.0
  O  O12  1  0.603  0.158  0.188  1.0
  O  O13  1  0.220  0.465  0.229  1.0
  O  O14  1  0.978  0.760  0.032  1.0
  O  O15  1  0.827  0.665  0.353  1.0
  O  O16  1  0.976  0.163  0.777  1.0
  O  O17  1  0.335  0.173  0.147  1.0
  O  O18  1  0.240  0.022  0.468  1.0
  O  O19  1  0.579  0.552  0.570  1.0
  O  O20  1  0.448  0.421  0.930  1.0
  O  O21  1  0.535  0.780  0.271  1.0
  O  O22  1  0.842  0.397  0.312  1.0
  O  O23  1  0.837  0.024  0.723  1.0
  O  O24  1  0.163  0.976  0.277  1.0
  O  O25  1  0.158  0.603  0.688  1.0
  O  O26  1  0.465  0.220  0.729  1.0
  O  O27  1  0.552  0.579  0.070  1.0
  O  O28  1  0.421  0.448  0.430  1.0
  O  O29  1  0.760  0.978  0.532  1.0
  O  O30  1  0.665  0.827  0.853  1.0
  O  O31  1  0.024  0.837  0.223  1.0
  O  O32  1  0.173  0.335  0.647  1.0
  O  O33  1  0.022  0.240  0.968  1.0
  O  O34  1  0.780  0.535  0.771  1.0
  O  O35  1  0.397  0.842  0.812  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 4-coordinate geometry to two equivalent O(5) and two equivalent O(6) atoms. Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) 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(2), 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 distorted single-bond geometry to one Bi(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(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 bent 120 degrees geometry to one P(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(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Bi(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   8.895
_cell_length_b   8.895
_cell_length_c   9.705
_cell_angle_alpha   57.259
_cell_angle_beta   57.259
_cell_angle_gamma   46.508
_symmetry_Int_Tables_number   1
_cell_volume   450.289
_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  0.700  0.300  0.750  1.0
  Li  Li1  1  0.300  0.700  0.250  1.0
  Bi  Bi2  1  0.193  0.807  0.750  1.0
  Bi  Bi3  1  0.807  0.193  0.250  1.0
  P  P4  1  0.006  0.700  0.196  1.0
  P  P5  1  0.419  0.303  0.115  1.0
  P  P6  1  0.697  0.581  0.385  1.0
  P  P7  1  0.300  0.994  0.304  1.0
  P  P8  1  0.700  0.006  0.696  1.0
  P  P9  1  0.303  0.419  0.615  1.0
  P  P10  1  0.581  0.697  0.885  1.0
  P  P11  1  0.994  0.300  0.804  1.0
  O  O12  1  0.603  0.158  0.188  1.0
  O  O13  1  0.220  0.465  0.229  1.0
  O  O14  1  0.978  0.760  0.032  1.0
  O  O15  1  0.827  0.665  0.353  1.0
  O  O16  1  0.976  0.163  0.777  1.0
  O  O17  1  0.335  0.173  0.147  1.0
  O  O18  1  0.240  0.022  0.468  1.0
  O  O19  1  0.579  0.552  0.570  1.0
  O  O20  1  0.448  0.421  0.930  1.0
  O  O21  1  0.535  0.780  0.271  1.0
  O  O22  1  0.842  0.397  0.312  1.0
  O  O23  1  0.837  0.024  0.723  1.0
  O  O24  1  0.163  0.976  0.277  1.0
  O  O25  1  0.158  0.603  0.688  1.0
  O  O26  1  0.465  0.220  0.729  1.0
  O  O27  1  0.552  0.579  0.070  1.0
  O  O28  1  0.421  0.448  0.430  1.0
  O  O29  1  0.760  0.978  0.532  1.0
  O  O30  1  0.665  0.827  0.853  1.0
  O  O31  1  0.024  0.837  0.223  1.0
  O  O32  1  0.173  0.335  0.647  1.0
  O  O33  1  0.022  0.240  0.968  1.0
  O  O34  1  0.780  0.535  0.771  1.0
  O  O35  1  0.397  0.842  0.812  1.0
[/CIF]
.