The material structure described by LiBi2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form BiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. 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(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-47°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Bi(1), and one P(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the third O site, O(2) 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(3) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiBi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.087
_cell_length_b   9.087
_cell_length_c   9.147
_cell_angle_alpha   62.063
_cell_angle_beta   62.063
_cell_angle_gamma   61.764
_symmetry_Int_Tables_number   1
_cell_volume   557.495
_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  0.113  0.887  0.250  1.0
  Li  Li1  1  0.887  0.113  0.750  1.0
  Bi  Bi2  1  0.647  0.148  0.150  1.0
  Bi  Bi3  1  0.353  0.852  0.850  1.0
  Bi  Bi4  1  0.148  0.647  0.650  1.0
  Bi  Bi5  1  0.852  0.353  0.350  1.0
  P  P6  1  0.757  0.958  0.567  1.0
  P  P7  1  0.568  0.432  0.750  1.0
  P  P8  1  0.243  0.042  0.433  1.0
  P  P9  1  0.432  0.568  0.250  1.0
  P  P10  1  0.958  0.757  0.067  1.0
  P  P11  1  0.042  0.243  0.933  1.0
  O  O12  1  0.886  0.766  0.607  1.0
  O  O13  1  0.766  0.886  0.107  1.0
  O  O14  1  0.085  0.812  0.087  1.0
  O  O15  1  0.772  0.016  0.373  1.0
  O  O16  1  0.583  0.538  0.306  1.0
  O  O17  1  0.431  0.033  0.307  1.0
  O  O18  1  0.984  0.228  0.127  1.0
  O  O19  1  0.915  0.188  0.913  1.0
  O  O20  1  0.749  0.413  0.601  1.0
  O  O21  1  0.569  0.967  0.693  1.0
  O  O22  1  0.413  0.749  0.101  1.0
  O  O23  1  0.228  0.984  0.627  1.0
  O  O24  1  0.462  0.417  0.194  1.0
  O  O25  1  0.417  0.462  0.694  1.0
  O  O26  1  0.538  0.583  0.806  1.0
  O  O27  1  0.188  0.915  0.413  1.0
  O  O28  1  0.114  0.234  0.393  1.0
  O  O29  1  0.016  0.772  0.873  1.0
  O  O30  1  0.033  0.431  0.807  1.0
  O  O31  1  0.967  0.569  0.193  1.0
  O  O32  1  0.251  0.587  0.399  1.0
  O  O33  1  0.234  0.114  0.893  1.0
  O  O34  1  0.587  0.251  0.899  1.0
  O  O35  1  0.812  0.085  0.587  1.0
[/CIF]
.
The material structure described by LiBi2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Bi(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form BiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. 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(5) atom to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-47°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Bi(1), and one P(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(1) atom. In the third O site, O(2) 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(3) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(2) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiBi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.087
_cell_length_b   9.087
_cell_length_c   9.147
_cell_angle_alpha   62.063
_cell_angle_beta   62.063
_cell_angle_gamma   61.764
_symmetry_Int_Tables_number   1
_cell_volume   557.495
_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  0.113  0.887  0.250  1.0
  Li  Li1  1  0.887  0.113  0.750  1.0
  Bi  Bi2  1  0.647  0.148  0.150  1.0
  Bi  Bi3  1  0.353  0.852  0.850  1.0
  Bi  Bi4  1  0.148  0.647  0.650  1.0
  Bi  Bi5  1  0.852  0.353  0.350  1.0
  P  P6  1  0.757  0.958  0.567  1.0
  P  P7  1  0.568  0.432  0.750  1.0
  P  P8  1  0.243  0.042  0.433  1.0
  P  P9  1  0.432  0.568  0.250  1.0
  P  P10  1  0.958  0.757  0.067  1.0
  P  P11  1  0.042  0.243  0.933  1.0
  O  O12  1  0.886  0.766  0.607  1.0
  O  O13  1  0.766  0.886  0.107  1.0
  O  O14  1  0.085  0.812  0.087  1.0
  O  O15  1  0.772  0.016  0.373  1.0
  O  O16  1  0.583  0.538  0.306  1.0
  O  O17  1  0.431  0.033  0.307  1.0
  O  O18  1  0.984  0.228  0.127  1.0
  O  O19  1  0.915  0.188  0.913  1.0
  O  O20  1  0.749  0.413  0.601  1.0
  O  O21  1  0.569  0.967  0.693  1.0
  O  O22  1  0.413  0.749  0.101  1.0
  O  O23  1  0.228  0.984  0.627  1.0
  O  O24  1  0.462  0.417  0.194  1.0
  O  O25  1  0.417  0.462  0.694  1.0
  O  O26  1  0.538  0.583  0.806  1.0
  O  O27  1  0.188  0.915  0.413  1.0
  O  O28  1  0.114  0.234  0.393  1.0
  O  O29  1  0.016  0.772  0.873  1.0
  O  O30  1  0.033  0.431  0.807  1.0
  O  O31  1  0.967  0.569  0.193  1.0
  O  O32  1  0.251  0.587  0.399  1.0
  O  O33  1  0.234  0.114  0.893  1.0
  O  O34  1  0.587  0.251  0.899  1.0
  O  O35  1  0.812  0.085  0.587  1.0
[/CIF]
.