The material structure described by LiBi2PO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Bi site, Bi(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted BiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra. 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 Bi(2)O5 square pyramids. 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(2), and one P(1) atom. In the second 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 third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBi2PO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   9.956
_cell_length_c   14.177
_cell_angle_alpha   45.454
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.434
_cell_formula_units_Z   4
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  0.244  0.889  0.001  1.0
  Li  Li1  1  0.256  0.889  0.501  1.0
  Li  Li2  1  0.744  0.111  0.499  1.0
  Li  Li3  1  0.756  0.111  0.999  1.0
  Bi  Bi4  1  0.234  0.857  0.750  1.0
  Bi  Bi5  1  0.734  0.641  0.749  1.0
  Bi  Bi6  1  0.234  0.359  0.751  1.0
  Bi  Bi7  1  0.734  0.143  0.750  1.0
  Bi  Bi8  1  0.266  0.857  0.250  1.0
  Bi  Bi9  1  0.766  0.641  0.249  1.0
  Bi  Bi10  1  0.266  0.359  0.251  1.0
  Bi  Bi11  1  0.766  0.143  0.250  1.0
  P  P12  1  0.748  0.659  0.999  1.0
  P  P13  1  0.752  0.659  0.499  1.0
  P  P14  1  0.248  0.341  0.501  1.0
  P  P15  1  0.252  0.341  0.001  1.0
  O  O16  1  0.059  0.314  0.938  1.0
  O  O17  1  0.551  0.812  0.934  1.0
  O  O18  1  0.864  0.678  0.890  1.0
  O  O19  1  0.365  0.541  0.891  1.0
  O  O20  1  0.552  0.196  0.852  1.0
  O  O21  1  0.050  0.104  0.852  1.0
  O  O22  1  0.052  0.804  0.648  1.0
  O  O23  1  0.550  0.896  0.648  1.0
  O  O24  1  0.865  0.459  0.609  1.0
  O  O25  1  0.364  0.322  0.610  1.0
  O  O26  1  0.051  0.188  0.566  1.0
  O  O27  1  0.559  0.686  0.562  1.0
  O  O28  1  0.441  0.314  0.438  1.0
  O  O29  1  0.949  0.812  0.434  1.0
  O  O30  1  0.636  0.678  0.390  1.0
  O  O31  1  0.135  0.541  0.391  1.0
  O  O32  1  0.450  0.104  0.352  1.0
  O  O33  1  0.948  0.196  0.352  1.0
  O  O34  1  0.950  0.896  0.148  1.0
  O  O35  1  0.448  0.804  0.148  1.0
  O  O36  1  0.635  0.459  0.109  1.0
  O  O37  1  0.136  0.322  0.110  1.0
  O  O38  1  0.449  0.188  0.066  1.0
  O  O39  1  0.941  0.686  0.062  1.0
[/CIF]
.
The material structure described by LiBi2PO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), and one O(6) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Bi site, Bi(2) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted BiO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra. 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 Bi(2)O5 square pyramids. 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(2), and one P(1) atom. In the second 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 third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Bi(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBi2PO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.671
_cell_length_b   9.956
_cell_length_c   14.177
_cell_angle_alpha   45.454
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   570.434
_cell_formula_units_Z   4
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  0.244  0.889  0.001  1.0
  Li  Li1  1  0.256  0.889  0.501  1.0
  Li  Li2  1  0.744  0.111  0.499  1.0
  Li  Li3  1  0.756  0.111  0.999  1.0
  Bi  Bi4  1  0.234  0.857  0.750  1.0
  Bi  Bi5  1  0.734  0.641  0.749  1.0
  Bi  Bi6  1  0.234  0.359  0.751  1.0
  Bi  Bi7  1  0.734  0.143  0.750  1.0
  Bi  Bi8  1  0.266  0.857  0.250  1.0
  Bi  Bi9  1  0.766  0.641  0.249  1.0
  Bi  Bi10  1  0.266  0.359  0.251  1.0
  Bi  Bi11  1  0.766  0.143  0.250  1.0
  P  P12  1  0.748  0.659  0.999  1.0
  P  P13  1  0.752  0.659  0.499  1.0
  P  P14  1  0.248  0.341  0.501  1.0
  P  P15  1  0.252  0.341  0.001  1.0
  O  O16  1  0.059  0.314  0.938  1.0
  O  O17  1  0.551  0.812  0.934  1.0
  O  O18  1  0.864  0.678  0.890  1.0
  O  O19  1  0.365  0.541  0.891  1.0
  O  O20  1  0.552  0.196  0.852  1.0
  O  O21  1  0.050  0.104  0.852  1.0
  O  O22  1  0.052  0.804  0.648  1.0
  O  O23  1  0.550  0.896  0.648  1.0
  O  O24  1  0.865  0.459  0.609  1.0
  O  O25  1  0.364  0.322  0.610  1.0
  O  O26  1  0.051  0.188  0.566  1.0
  O  O27  1  0.559  0.686  0.562  1.0
  O  O28  1  0.441  0.314  0.438  1.0
  O  O29  1  0.949  0.812  0.434  1.0
  O  O30  1  0.636  0.678  0.390  1.0
  O  O31  1  0.135  0.541  0.391  1.0
  O  O32  1  0.450  0.104  0.352  1.0
  O  O33  1  0.948  0.196  0.352  1.0
  O  O34  1  0.950  0.896  0.148  1.0
  O  O35  1  0.448  0.804  0.148  1.0
  O  O36  1  0.635  0.459  0.109  1.0
  O  O37  1  0.136  0.322  0.110  1.0
  O  O38  1  0.449  0.188  0.066  1.0
  O  O39  1  0.941  0.686  0.062  1.0
[/CIF]
.