The material structure described by Cs2Li(O3I)2 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one Li(1), one O(4), one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Li(1) is bonded in a 4-coordinate geometry to one Cs(2), one O(1), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Li(1), 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 distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Li(1), one I(1), and one I(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Li(1), and two equivalent I(1) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_Cs2Li(IO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.534
_cell_length_b   7.167
_cell_length_c   7.557
_cell_angle_alpha   78.177
_cell_angle_beta   86.874
_cell_angle_gamma   89.663
_symmetry_Int_Tables_number   1
_cell_volume   239.993
_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  0.506  0.561  0.042  1.0
  Cs  Cs1  1  0.463  0.934  0.449  1.0
  Li  Li2  1  0.536  0.194  0.736  1.0
  I  I3  1  0.011  0.105  0.013  1.0
  I  I4  1  0.978  0.464  0.512  1.0
  O  O5  1  0.575  0.406  0.531  1.0
  O  O6  1  0.976  0.668  0.316  1.0
  O  O7  1  0.994  0.597  0.694  1.0
  O  O8  1  0.992  0.145  0.737  1.0
  O  O9  1  0.431  0.091  0.986  1.0
  O  O10  1  0.011  0.202  0.234  1.0
[/CIF]
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The material structure described by Cs2Li(O3I)2 crystallizes in the triclinic P1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 11-coordinate geometry to one Li(1), one O(4), one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Li(1) is bonded in a 4-coordinate geometry to one Cs(2), one O(1), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cs(1), two equivalent Cs(2), one Li(1), 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 distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Li(1), one I(1), and one I(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one Li(1), and two equivalent I(1) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. is represented by the CIF card [CIF]
data_Cs2Li(IO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.534
_cell_length_b   7.167
_cell_length_c   7.557
_cell_angle_alpha   78.177
_cell_angle_beta   86.874
_cell_angle_gamma   89.663
_symmetry_Int_Tables_number   1
_cell_volume   239.993
_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  0.506  0.561  0.042  1.0
  Cs  Cs1  1  0.463  0.934  0.449  1.0
  Li  Li2  1  0.536  0.194  0.736  1.0
  I  I3  1  0.011  0.105  0.013  1.0
  I  I4  1  0.978  0.464  0.512  1.0
  O  O5  1  0.575  0.406  0.531  1.0
  O  O6  1  0.976  0.668  0.316  1.0
  O  O7  1  0.994  0.597  0.694  1.0
  O  O8  1  0.992  0.145  0.737  1.0
  O  O9  1  0.431  0.091  0.986  1.0
  O  O10  1  0.011  0.202  0.234  1.0
[/CIF]
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