The compound described by Li2Ti(O3I)6 crystallizes in the trigonal P3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(5) atoms. In the second Li site, Li(2) is bonded in an octahedral geometry to three equivalent O(2) and three equivalent O(6) atoms. Ti(1) is bonded in an octahedral geometry to three equivalent O(3) and three equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one I(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one I(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ti(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one I(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. is represented by the CIF card [CIF]
data_Li2Ti(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   9.535
_cell_length_c   9.535
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.077
_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
  Li  Li0  1  0.725  0.333  0.333  1.0
  Li  Li1  1  0.221  0.667  0.667  1.0
  Ti  Ti2  1  0.664  0.000  1.000  1.0
  I  I3  1  0.784  0.967  0.671  1.0
  I  I4  1  0.784  0.361  0.967  1.0
  I  I5  1  0.784  0.671  0.361  1.0
  I  I6  1  0.296  0.027  0.316  1.0
  I  I7  1  0.296  0.657  0.027  1.0
  I  I8  1  0.296  0.316  0.657  1.0
  O  O9  1  0.499  0.244  0.550  1.0
  O  O10  1  0.499  0.205  0.244  1.0
  O  O11  1  0.499  0.550  0.205  1.0
  O  O12  1  0.004  0.756  0.447  1.0
  O  O13  1  0.004  0.796  0.757  1.0
  O  O14  1  0.004  0.447  0.796  1.0
  O  O15  1  0.882  0.044  0.814  1.0
  O  O16  1  0.882  0.142  0.044  1.0
  O  O17  1  0.882  0.814  0.142  1.0
  O  O18  1  0.445  0.943  0.192  1.0
  O  O19  1  0.445  0.865  0.943  1.0
  O  O20  1  0.445  0.192  0.865  1.0
  O  O21  1  0.966  0.114  0.495  1.0
  O  O22  1  0.966  0.391  0.114  1.0
  O  O23  1  0.966  0.495  0.391  1.0
  O  O24  1  0.457  0.886  0.504  1.0
  O  O25  1  0.457  0.610  0.886  1.0
  O  O26  1  0.457  0.504  0.610  1.0
[/CIF]
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The compound described by Li2Ti(O3I)6 crystallizes in the trigonal P3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(5) atoms. In the second Li site, Li(2) is bonded in an octahedral geometry to three equivalent O(2) and three equivalent O(6) atoms. Ti(1) is bonded in an octahedral geometry to three equivalent O(3) and three equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one I(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one I(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ti(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one I(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(1) and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one I(2) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. is represented by the CIF card [CIF]
data_Li2Ti(IO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.183
_cell_length_b   9.535
_cell_length_c   9.535
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   408.077
_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
  Li  Li0  1  0.725  0.333  0.333  1.0
  Li  Li1  1  0.221  0.667  0.667  1.0
  Ti  Ti2  1  0.664  0.000  1.000  1.0
  I  I3  1  0.784  0.967  0.671  1.0
  I  I4  1  0.784  0.361  0.967  1.0
  I  I5  1  0.784  0.671  0.361  1.0
  I  I6  1  0.296  0.027  0.316  1.0
  I  I7  1  0.296  0.657  0.027  1.0
  I  I8  1  0.296  0.316  0.657  1.0
  O  O9  1  0.499  0.244  0.550  1.0
  O  O10  1  0.499  0.205  0.244  1.0
  O  O11  1  0.499  0.550  0.205  1.0
  O  O12  1  0.004  0.756  0.447  1.0
  O  O13  1  0.004  0.796  0.757  1.0
  O  O14  1  0.004  0.447  0.796  1.0
  O  O15  1  0.882  0.044  0.814  1.0
  O  O16  1  0.882  0.142  0.044  1.0
  O  O17  1  0.882  0.814  0.142  1.0
  O  O18  1  0.445  0.943  0.192  1.0
  O  O19  1  0.445  0.865  0.943  1.0
  O  O20  1  0.445  0.192  0.865  1.0
  O  O21  1  0.966  0.114  0.495  1.0
  O  O22  1  0.966  0.391  0.114  1.0
  O  O23  1  0.966  0.495  0.391  1.0
  O  O24  1  0.457  0.886  0.504  1.0
  O  O25  1  0.457  0.610  0.886  1.0
  O  O26  1  0.457  0.504  0.610  1.0
[/CIF]
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