The structure described by Li2Ti(OF3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with four equivalent Ti(1)F6 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. O(1) is bonded in a water-like geometry to two equivalent Li(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_Li2Ti(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.606
_cell_length_c   4.600
_cell_angle_alpha   87.585
_cell_angle_beta   87.585
_cell_angle_gamma   76.073
_symmetry_Int_Tables_number   1
_cell_volume   140.088
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.351  0.351  0.297  1.0
  O  O4  1  0.649  0.649  0.703  1.0
  F  F5  1  0.287  0.898  0.216  1.0
  F  F6  1  0.898  0.287  0.216  1.0
  F  F7  1  0.713  0.102  0.784  1.0
  F  F8  1  0.102  0.713  0.784  1.0
  F  F9  1  0.825  0.825  0.274  1.0
  F  F10  1  0.175  0.175  0.726  1.0
[/CIF]
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The structure described by Li2Ti(OF3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with four equivalent Ti(1)F6 octahedra and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. Ti(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TiF6 octahedra that share corners with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 35-57°. O(1) is bonded in a water-like geometry to two equivalent Li(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_Li2Ti(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.606
_cell_length_c   4.600
_cell_angle_alpha   87.585
_cell_angle_beta   87.585
_cell_angle_gamma   76.073
_symmetry_Int_Tables_number   1
_cell_volume   140.088
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.351  0.351  0.297  1.0
  O  O4  1  0.649  0.649  0.703  1.0
  F  F5  1  0.287  0.898  0.216  1.0
  F  F6  1  0.898  0.287  0.216  1.0
  F  F7  1  0.713  0.102  0.784  1.0
  F  F8  1  0.102  0.713  0.784  1.0
  F  F9  1  0.825  0.825  0.274  1.0
  F  F10  1  0.175  0.175  0.726  1.0
[/CIF]
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