The material structure described by LiBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. O(1) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the second I site, I(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. is represented by the CIF card [CIF]
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.297
_cell_length_b   7.297
_cell_length_c   5.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.412
_symmetry_Int_Tables_number   1
_cell_volume   214.912
_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  0.296  0.704  0.500  1.0
  Bi  Bi1  1  0.838  0.162  0.000  1.0
  Bi  Bi2  1  0.171  0.829  0.000  1.0
  Bi  Bi3  1  0.669  0.331  0.500  1.0
  I  I4  1  0.010  0.990  0.500  1.0
  I  I5  1  0.503  0.497  0.000  1.0
  O  O6  1  0.507  0.000  0.753  1.0
  O  O7  1  1.000  0.493  0.247  1.0
  O  O8  1  1.000  0.493  0.753  1.0
  O  O9  1  0.507  0.000  0.247  1.0
[/CIF]
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The material structure described by LiBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to four equivalent O(1), two equivalent I(1), and two equivalent I(2) atoms. O(1) is bonded to one Li(1), one Bi(1), one Bi(2), and one Bi(3) atom to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. In the second I site, I(2) is bonded in a 6-coordinate geometry to two equivalent Bi(1), two equivalent Bi(2), and two equivalent Bi(3) atoms. is represented by the CIF card [CIF]
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.297
_cell_length_b   7.297
_cell_length_c   5.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.412
_symmetry_Int_Tables_number   1
_cell_volume   214.912
_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  0.296  0.704  0.500  1.0
  Bi  Bi1  1  0.838  0.162  0.000  1.0
  Bi  Bi2  1  0.171  0.829  0.000  1.0
  Bi  Bi3  1  0.669  0.331  0.500  1.0
  I  I4  1  0.010  0.990  0.500  1.0
  I  I5  1  0.503  0.497  0.000  1.0
  O  O6  1  0.507  0.000  0.753  1.0
  O  O7  1  1.000  0.493  0.247  1.0
  O  O8  1  1.000  0.493  0.753  1.0
  O  O9  1  0.507  0.000  0.247  1.0
[/CIF]
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