The crystal structure described by LiTiH6(OF3)2 crystallizes in the trigonal P321 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share faces with two equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to six equivalent F(1) atoms to form distorted TiF6 pentagonal pyramids that share faces with two equivalent Li(1)F6 pentagonal pyramids. H(1) 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 three equivalent H(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom. is represented by the CIF file [CIF]
data_LiTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   6.136
_cell_length_c   6.136
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.085
_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  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.724  0.814  0.307  1.0
  H  H3  1  0.724  0.493  0.186  1.0
  H  H4  1  0.276  0.507  0.693  1.0
  H  H5  1  0.724  0.693  0.507  1.0
  H  H6  1  0.276  0.307  0.814  1.0
  H  H7  1  0.276  0.186  0.493  1.0
  O  O8  1  0.677  0.667  0.333  1.0
  O  O9  1  0.323  0.333  0.667  1.0
  F  F10  1  0.766  0.750  0.762  1.0
  F  F11  1  0.766  0.012  0.250  1.0
  F  F12  1  0.234  0.988  0.238  1.0
  F  F13  1  0.766  0.238  0.988  1.0
  F  F14  1  0.234  0.762  0.750  1.0
  F  F15  1  0.234  0.250  0.012  1.0
[/CIF]
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The crystal structure described by LiTiH6(OF3)2 crystallizes in the trigonal P321 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share faces with two equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to six equivalent F(1) atoms to form distorted TiF6 pentagonal pyramids that share faces with two equivalent Li(1)F6 pentagonal pyramids. H(1) 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 three equivalent H(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom. is represented by the CIF file [CIF]
data_LiTiH6(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   6.136
_cell_length_c   6.136
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.085
_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  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.724  0.814  0.307  1.0
  H  H3  1  0.724  0.493  0.186  1.0
  H  H4  1  0.276  0.507  0.693  1.0
  H  H5  1  0.724  0.693  0.507  1.0
  H  H6  1  0.276  0.307  0.814  1.0
  H  H7  1  0.276  0.186  0.493  1.0
  O  O8  1  0.677  0.667  0.333  1.0
  O  O9  1  0.323  0.333  0.667  1.0
  F  F10  1  0.766  0.750  0.762  1.0
  F  F11  1  0.766  0.012  0.250  1.0
  F  F12  1  0.234  0.988  0.238  1.0
  F  F13  1  0.766  0.238  0.988  1.0
  F  F14  1  0.234  0.762  0.750  1.0
  F  F15  1  0.234  0.250  0.012  1.0
[/CIF]
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