The crystal structure described by CsMoO6I crystallizes in the orthorhombic Pna2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mo(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Mo(1), and one I(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one I(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mo(1), and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. is represented by the CIF file [CIF]
data_CsMoIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.536
_cell_length_b   8.050
_cell_length_c   10.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.160
_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  0.372  0.485  0.123  1.0
  Cs  Cs1  1  0.872  0.515  0.877  1.0
  Cs  Cs2  1  0.872  0.015  0.623  1.0
  Cs  Cs3  1  0.372  0.985  0.377  1.0
  Mo  Mo4  1  0.594  0.492  0.474  1.0
  Mo  Mo5  1  0.094  0.508  0.526  1.0
  Mo  Mo6  1  0.094  0.008  0.974  1.0
  Mo  Mo7  1  0.594  0.992  0.026  1.0
  I  I8  1  0.427  0.274  0.740  1.0
  I  I9  1  0.927  0.726  0.260  1.0
  I  I10  1  0.927  0.226  0.240  1.0
  I  I11  1  0.427  0.774  0.760  1.0
  O  O12  1  0.540  0.640  0.359  1.0
  O  O13  1  0.040  0.360  0.641  1.0
  O  O14  1  0.040  0.860  0.859  1.0
  O  O15  1  0.540  0.140  0.141  1.0
  O  O16  1  0.627  0.309  0.386  1.0
  O  O17  1  0.127  0.691  0.614  1.0
  O  O18  1  0.127  0.191  0.886  1.0
  O  O19  1  0.627  0.809  0.114  1.0
  O  O20  1  0.336  0.446  0.511  1.0
  O  O21  1  0.836  0.554  0.489  1.0
  O  O22  1  0.836  0.054  0.011  1.0
  O  O23  1  0.336  0.946  0.989  1.0
  O  O24  1  0.415  0.074  0.657  1.0
  O  O25  1  0.915  0.926  0.343  1.0
  O  O26  1  0.915  0.426  0.157  1.0
  O  O27  1  0.415  0.574  0.843  1.0
  O  O28  1  0.623  0.361  0.655  1.0
  O  O29  1  0.123  0.639  0.345  1.0
  O  O30  1  0.123  0.139  0.155  1.0
  O  O31  1  0.623  0.861  0.845  1.0
  O  O32  1  0.550  0.218  0.882  1.0
  O  O33  1  0.050  0.782  0.118  1.0
  O  O34  1  0.050  0.282  0.382  1.0
  O  O35  1  0.550  0.718  0.618  1.0
[/CIF]
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The crystal structure described by CsMoO6I crystallizes in the orthorhombic Pna2_1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mo(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Mo(1), and one I(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to two equivalent Cs(1) and one Mo(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one I(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mo(1), and one I(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. is represented by the CIF file [CIF]
data_CsMoIO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.536
_cell_length_b   8.050
_cell_length_c   10.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.160
_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  0.372  0.485  0.123  1.0
  Cs  Cs1  1  0.872  0.515  0.877  1.0
  Cs  Cs2  1  0.872  0.015  0.623  1.0
  Cs  Cs3  1  0.372  0.985  0.377  1.0
  Mo  Mo4  1  0.594  0.492  0.474  1.0
  Mo  Mo5  1  0.094  0.508  0.526  1.0
  Mo  Mo6  1  0.094  0.008  0.974  1.0
  Mo  Mo7  1  0.594  0.992  0.026  1.0
  I  I8  1  0.427  0.274  0.740  1.0
  I  I9  1  0.927  0.726  0.260  1.0
  I  I10  1  0.927  0.226  0.240  1.0
  I  I11  1  0.427  0.774  0.760  1.0
  O  O12  1  0.540  0.640  0.359  1.0
  O  O13  1  0.040  0.360  0.641  1.0
  O  O14  1  0.040  0.860  0.859  1.0
  O  O15  1  0.540  0.140  0.141  1.0
  O  O16  1  0.627  0.309  0.386  1.0
  O  O17  1  0.127  0.691  0.614  1.0
  O  O18  1  0.127  0.191  0.886  1.0
  O  O19  1  0.627  0.809  0.114  1.0
  O  O20  1  0.336  0.446  0.511  1.0
  O  O21  1  0.836  0.554  0.489  1.0
  O  O22  1  0.836  0.054  0.011  1.0
  O  O23  1  0.336  0.946  0.989  1.0
  O  O24  1  0.415  0.074  0.657  1.0
  O  O25  1  0.915  0.926  0.343  1.0
  O  O26  1  0.915  0.426  0.157  1.0
  O  O27  1  0.415  0.574  0.843  1.0
  O  O28  1  0.623  0.361  0.655  1.0
  O  O29  1  0.123  0.639  0.345  1.0
  O  O30  1  0.123  0.139  0.155  1.0
  O  O31  1  0.623  0.861  0.845  1.0
  O  O32  1  0.550  0.218  0.882  1.0
  O  O33  1  0.050  0.782  0.118  1.0
  O  O34  1  0.050  0.282  0.382  1.0
  O  O35  1  0.550  0.718  0.618  1.0
[/CIF]
.