The crystal structure described by Cs2Li(O3I)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Li(1), one O(4), two equivalent O(1), and four equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms. Li(1) is bonded in a 3-coordinate geometry to one Cs(1), one O(4), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Li(1), and one I(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one Li(1), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. is represented by the CIF file [CIF]
data_Cs2Li(IO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   7.169
_cell_length_c   6.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   84.262
_symmetry_Int_Tables_number   1
_cell_volume   231.806
_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
  Cs  Cs0  1  0.523  0.576  0.000  1.0
  Cs  Cs1  1  0.473  0.985  0.500  1.0
  Li  Li2  1  0.284  0.217  0.000  1.0
  I  I3  1  0.938  0.990  0.000  1.0
  I  I4  1  0.965  0.490  0.500  1.0
  O  O5  1  0.596  0.482  0.500  1.0
  O  O6  1  0.002  0.651  0.285  1.0
  O  O7  1  0.002  0.651  0.715  1.0
  O  O8  1  0.985  0.170  0.793  1.0
  O  O9  1  0.512  0.994  0.000  1.0
  O  O10  1  0.985  0.170  0.207  1.0
[/CIF]
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The crystal structure described by Cs2Li(O3I)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Li(1), one O(4), two equivalent O(1), and four equivalent O(2) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(2), and four equivalent O(3) atoms. Li(1) is bonded in a 3-coordinate geometry to one Cs(1), one O(4), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Li(1), and one I(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), one Li(1), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. In the second I site, I(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. is represented by the CIF file [CIF]
data_Cs2Li(IO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   7.169
_cell_length_c   6.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   84.262
_symmetry_Int_Tables_number   1
_cell_volume   231.806
_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
  Cs  Cs0  1  0.523  0.576  0.000  1.0
  Cs  Cs1  1  0.473  0.985  0.500  1.0
  Li  Li2  1  0.284  0.217  0.000  1.0
  I  I3  1  0.938  0.990  0.000  1.0
  I  I4  1  0.965  0.490  0.500  1.0
  O  O5  1  0.596  0.482  0.500  1.0
  O  O6  1  0.002  0.651  0.285  1.0
  O  O7  1  0.002  0.651  0.715  1.0
  O  O8  1  0.985  0.170  0.793  1.0
  O  O9  1  0.512  0.994  0.000  1.0
  O  O10  1  0.985  0.170  0.207  1.0
[/CIF]
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