The material structure described by TiO7I2 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent I(1) atoms. I(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and two equivalent O(4) atoms. is represented by the CIF file [CIF]
data_TiI2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.533
_cell_length_b   6.533
_cell_length_c   7.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.372
_symmetry_Int_Tables_number   1
_cell_volume   298.970
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.995  0.995  0.946  1.0
  Ti  Ti1  1  0.005  0.005  0.446  1.0
  I  I2  1  0.549  0.062  0.209  1.0
  I  I3  1  0.062  0.549  0.209  1.0
  I  I4  1  0.451  0.938  0.709  1.0
  I  I5  1  0.938  0.451  0.709  1.0
  O  O6  1  0.927  0.927  0.710  1.0
  O  O7  1  0.073  0.073  0.210  1.0
  O  O8  1  0.695  0.969  0.401  1.0
  O  O9  1  0.969  0.695  0.401  1.0
  O  O10  1  0.305  0.031  0.901  1.0
  O  O11  1  0.031  0.305  0.901  1.0
  O  O12  1  0.693  0.967  0.017  1.0
  O  O13  1  0.967  0.693  0.017  1.0
  O  O14  1  0.307  0.033  0.517  1.0
  O  O15  1  0.033  0.307  0.517  1.0
  O  O16  1  0.677  0.334  0.208  1.0
  O  O17  1  0.334  0.677  0.208  1.0
  O  O18  1  0.323  0.666  0.708  1.0
  O  O19  1  0.666  0.323  0.708  1.0
[/CIF]
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The material structure described by TiO7I2 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one I(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent I(1) atoms. I(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and two equivalent O(4) atoms. is represented by the CIF file [CIF]
data_TiI2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.533
_cell_length_b   6.533
_cell_length_c   7.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.372
_symmetry_Int_Tables_number   1
_cell_volume   298.970
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.995  0.995  0.946  1.0
  Ti  Ti1  1  0.005  0.005  0.446  1.0
  I  I2  1  0.549  0.062  0.209  1.0
  I  I3  1  0.062  0.549  0.209  1.0
  I  I4  1  0.451  0.938  0.709  1.0
  I  I5  1  0.938  0.451  0.709  1.0
  O  O6  1  0.927  0.927  0.710  1.0
  O  O7  1  0.073  0.073  0.210  1.0
  O  O8  1  0.695  0.969  0.401  1.0
  O  O9  1  0.969  0.695  0.401  1.0
  O  O10  1  0.305  0.031  0.901  1.0
  O  O11  1  0.031  0.305  0.901  1.0
  O  O12  1  0.693  0.967  0.017  1.0
  O  O13  1  0.967  0.693  0.017  1.0
  O  O14  1  0.307  0.033  0.517  1.0
  O  O15  1  0.033  0.307  0.517  1.0
  O  O16  1  0.677  0.334  0.208  1.0
  O  O17  1  0.334  0.677  0.208  1.0
  O  O18  1  0.323  0.666  0.708  1.0
  O  O19  1  0.666  0.323  0.708  1.0
[/CIF]
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