The crystal structure described by LiBi3(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Bi(3)O5 square pyramid. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Bi site, Bi(3) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form distorted BiO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid and corners with two equivalent Bi(3)O5 square pyramids. In the second P site, P(2) is bonded to one O(5), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O5 square pyramid and corners with two equivalent Li(1)O5 square pyramids. There are ten 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 distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form edge-sharing OLiBi3 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Bi(1), one Bi(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form distorted edge-sharing OLiBi3 tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(3), and one P(1) atom. is represented by the CIF file [CIF]
data_LiBi3(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   6.746
_cell_length_c   6.878
_cell_angle_alpha   106.286
_cell_angle_beta   108.871
_cell_angle_gamma   100.506
_symmetry_Int_Tables_number   1
_cell_volume   227.149
_cell_formula_units_Z   1
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  0.781  0.490  0.905  1.0
  Bi  Bi1  1  0.578  0.814  0.250  1.0
  Bi  Bi2  1  0.247  0.605  0.655  1.0
  Bi  Bi3  1  0.024  0.003  0.003  1.0
  P  P4  1  0.246  0.069  0.587  1.0
  P  P5  1  0.634  0.382  0.333  1.0
  O  O6  1  0.360  0.309  0.745  1.0
  O  O7  1  0.462  0.962  0.575  1.0
  O  O8  1  0.171  0.720  0.984  1.0
  O  O9  1  0.055  0.052  0.356  1.0
  O  O10  1  0.802  0.492  0.231  1.0
  O  O11  1  0.656  0.754  0.935  1.0
  O  O12  1  0.806  0.413  0.573  1.0
  O  O13  1  0.502  0.134  0.191  1.0
  O  O14  1  0.406  0.486  0.327  1.0
  O  O15  1  0.067  0.927  0.664  1.0
[/CIF]
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The crystal structure described by LiBi3(PO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Bi(3)O5 square pyramid. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Bi site, Bi(3) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form distorted BiO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid and corners with two equivalent Bi(3)O5 square pyramids. In the second P site, P(2) is bonded to one O(5), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O5 square pyramid and corners with two equivalent Li(1)O5 square pyramids. There are ten 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 distorted single-bond geometry to one Bi(1), one Bi(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form edge-sharing OLiBi3 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Bi(1), one Bi(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(1), one Bi(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form distorted edge-sharing OLiBi3 tetrahedra. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Bi(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Bi(2), one Bi(3), and one P(1) atom. is represented by the CIF file [CIF]
data_LiBi3(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   6.746
_cell_length_c   6.878
_cell_angle_alpha   106.286
_cell_angle_beta   108.871
_cell_angle_gamma   100.506
_symmetry_Int_Tables_number   1
_cell_volume   227.149
_cell_formula_units_Z   1
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  0.781  0.490  0.905  1.0
  Bi  Bi1  1  0.578  0.814  0.250  1.0
  Bi  Bi2  1  0.247  0.605  0.655  1.0
  Bi  Bi3  1  0.024  0.003  0.003  1.0
  P  P4  1  0.246  0.069  0.587  1.0
  P  P5  1  0.634  0.382  0.333  1.0
  O  O6  1  0.360  0.309  0.745  1.0
  O  O7  1  0.462  0.962  0.575  1.0
  O  O8  1  0.171  0.720  0.984  1.0
  O  O9  1  0.055  0.052  0.356  1.0
  O  O10  1  0.802  0.492  0.231  1.0
  O  O11  1  0.656  0.754  0.935  1.0
  O  O12  1  0.806  0.413  0.573  1.0
  O  O13  1  0.502  0.134  0.191  1.0
  O  O14  1  0.406  0.486  0.327  1.0
  O  O15  1  0.067  0.927  0.664  1.0
[/CIF]
.