The compound described by CsCdOI3 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted bent 120 degrees geometry to one O(1), one O(2), and one I(4) atom. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and two equivalent I(6) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one I(1), one I(2), one I(3), and one I(4) atom to form corner-sharing CdI4 tetrahedra. In the second Cd site, Cd(2) is bonded to one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CdI4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one I(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one I(1), and one I(2) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Cd(1) and one O(2) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one O(2) atom. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(2) atom. In the fourth I site, I(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Cd(1), and one Cd(2) atom. In the fifth I site, I(5) is bonded in a distorted water-like geometry to one Cd(2) and one O(1) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Cd(2) atom. is represented by the CIF card [CIF]
data_CsCdI3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.111
_cell_length_b   8.411
_cell_length_c   15.307
_cell_angle_alpha   88.786
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1044.083
_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
  Cs  Cs0  1  0.726  0.921  0.263  1.0
  Cs  Cs1  1  0.274  0.921  0.763  1.0
  Cs  Cs2  1  0.480  0.385  0.138  1.0
  Cs  Cs3  1  0.520  0.385  0.638  1.0
  Cd  Cd4  1  0.219  0.959  0.425  1.0
  Cd  Cd5  1  0.781  0.959  0.925  1.0
  Cd  Cd6  1  0.119  0.464  0.396  1.0
  Cd  Cd7  1  0.881  0.464  0.896  1.0
  I  I8  1  0.238  0.945  0.241  1.0
  I  I9  1  0.762  0.945  0.741  1.0
  I  I10  1  0.521  0.954  0.514  1.0
  I  I11  1  0.479  0.954  0.014  1.0
  I  I12  1  0.022  0.205  0.505  1.0
  I  I13  1  0.978  0.205  0.005  1.0
  I  I14  1  0.978  0.726  0.484  1.0
  I  I15  1  0.022  0.726  0.984  1.0
  I  I16  1  0.944  0.432  0.231  1.0
  I  I17  1  0.056  0.432  0.731  1.0
  I  I18  1  0.458  0.488  0.382  1.0
  I  I19  1  0.542  0.488  0.882  1.0
  O  O20  1  0.786  0.262  0.239  1.0
  O  O21  1  0.214  0.262  0.739  1.0
  O  O22  1  0.446  0.765  0.151  1.0
  O  O23  1  0.554  0.765  0.651  1.0
[/CIF]
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The compound described by CsCdOI3 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted bent 120 degrees geometry to one O(1), one O(2), and one I(4) atom. In the second Cs site, Cs(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), and two equivalent I(6) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one I(1), one I(2), one I(3), and one I(4) atom to form corner-sharing CdI4 tetrahedra. In the second Cd site, Cd(2) is bonded to one I(3), one I(4), one I(5), and one I(6) atom to form corner-sharing CdI4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Cs(2), and one I(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one I(1), and one I(2) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to one Cd(1) and one O(2) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one O(2) atom. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(2) atom. In the fourth I site, I(4) is bonded in a distorted L-shaped geometry to one Cs(1), one Cd(1), and one Cd(2) atom. In the fifth I site, I(5) is bonded in a distorted water-like geometry to one Cd(2) and one O(1) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to two equivalent Cs(2) and one Cd(2) atom. is represented by the CIF card [CIF]
data_CsCdI3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.111
_cell_length_b   8.411
_cell_length_c   15.307
_cell_angle_alpha   88.786
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1044.083
_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
  Cs  Cs0  1  0.726  0.921  0.263  1.0
  Cs  Cs1  1  0.274  0.921  0.763  1.0
  Cs  Cs2  1  0.480  0.385  0.138  1.0
  Cs  Cs3  1  0.520  0.385  0.638  1.0
  Cd  Cd4  1  0.219  0.959  0.425  1.0
  Cd  Cd5  1  0.781  0.959  0.925  1.0
  Cd  Cd6  1  0.119  0.464  0.396  1.0
  Cd  Cd7  1  0.881  0.464  0.896  1.0
  I  I8  1  0.238  0.945  0.241  1.0
  I  I9  1  0.762  0.945  0.741  1.0
  I  I10  1  0.521  0.954  0.514  1.0
  I  I11  1  0.479  0.954  0.014  1.0
  I  I12  1  0.022  0.205  0.505  1.0
  I  I13  1  0.978  0.205  0.005  1.0
  I  I14  1  0.978  0.726  0.484  1.0
  I  I15  1  0.022  0.726  0.984  1.0
  I  I16  1  0.944  0.432  0.231  1.0
  I  I17  1  0.056  0.432  0.731  1.0
  I  I18  1  0.458  0.488  0.382  1.0
  I  I19  1  0.542  0.488  0.882  1.0
  O  O20  1  0.786  0.262  0.239  1.0
  O  O21  1  0.214  0.262  0.739  1.0
  O  O22  1  0.446  0.765  0.151  1.0
  O  O23  1  0.554  0.765  0.651  1.0
[/CIF]
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