The crystal structure described by LiTiH6(OF3)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ti(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one H(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.647
_cell_length_b   5.899
_cell_length_c   5.899
_cell_angle_alpha   118.433
_cell_angle_beta   89.424
_cell_angle_gamma   90.576
_symmetry_Int_Tables_number   1
_cell_volume   172.776
_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  0.039  0.039  1.0
  Ti  Ti1  1  0.000  0.011  0.011  1.0
  H  H2  1  0.727  0.841  0.333  1.0
  H  H3  1  0.725  0.508  0.195  1.0
  H  H4  1  0.270  0.525  0.695  1.0
  H  H5  1  0.730  0.695  0.525  1.0
  H  H6  1  0.273  0.333  0.841  1.0
  H  H7  1  0.275  0.195  0.508  1.0
  O  O8  1  0.682  0.681  0.352  1.0
  O  O9  1  0.318  0.352  0.681  1.0
  F  F10  1  0.775  0.740  0.788  1.0
  F  F11  1  0.765  0.061  0.288  1.0
  F  F12  1  0.238  0.982  0.247  1.0
  F  F13  1  0.762  0.247  0.982  1.0
  F  F14  1  0.225  0.788  0.740  1.0
  F  F15  1  0.235  0.288  0.061  1.0
[/CIF]
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The crystal structure described by LiTiH6(OF3)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ti(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one H(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.647
_cell_length_b   5.899
_cell_length_c   5.899
_cell_angle_alpha   118.433
_cell_angle_beta   89.424
_cell_angle_gamma   90.576
_symmetry_Int_Tables_number   1
_cell_volume   172.776
_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  0.039  0.039  1.0
  Ti  Ti1  1  0.000  0.011  0.011  1.0
  H  H2  1  0.727  0.841  0.333  1.0
  H  H3  1  0.725  0.508  0.195  1.0
  H  H4  1  0.270  0.525  0.695  1.0
  H  H5  1  0.730  0.695  0.525  1.0
  H  H6  1  0.273  0.333  0.841  1.0
  H  H7  1  0.275  0.195  0.508  1.0
  O  O8  1  0.682  0.681  0.352  1.0
  O  O9  1  0.318  0.352  0.681  1.0
  F  F10  1  0.775  0.740  0.788  1.0
  F  F11  1  0.765  0.061  0.288  1.0
  F  F12  1  0.238  0.982  0.247  1.0
  F  F13  1  0.762  0.247  0.982  1.0
  F  F14  1  0.225  0.788  0.740  1.0
  F  F15  1  0.235  0.288  0.061  1.0
[/CIF]
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