The crystal structure described by LiTiFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiTiFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.981
_cell_length_b   8.981
_cell_length_c   4.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   321.252
_cell_formula_units_Z   3
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  0.694  0.000  0.500  1.0
  Li  Li1  1  0.000  0.694  0.500  1.0
  Li  Li2  1  0.306  0.306  0.500  1.0
  Ti  Ti3  1  0.352  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.352  0.000  1.0
  Ti  Ti5  1  0.648  0.648  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.333  0.667  0.490  1.0
  Fe  Fe8  1  0.667  0.333  0.510  1.0
  F  F9  1  0.104  0.564  0.257  1.0
  F  F10  1  0.436  0.541  0.257  1.0
  F  F11  1  0.564  0.104  0.743  1.0
  F  F12  1  0.459  0.896  0.257  1.0
  F  F13  1  0.541  0.436  0.743  1.0
  F  F14  1  0.896  0.459  0.743  1.0
  F  F15  1  0.105  0.233  0.228  1.0
  F  F16  1  0.767  0.873  0.228  1.0
  F  F17  1  0.233  0.105  0.772  1.0
  F  F18  1  0.127  0.895  0.228  1.0
  F  F19  1  0.873  0.767  0.772  1.0
  F  F20  1  0.895  0.127  0.772  1.0
  F  F21  1  0.441  0.201  0.257  1.0
  F  F22  1  0.799  0.240  0.257  1.0
  F  F23  1  0.201  0.441  0.743  1.0
  F  F24  1  0.760  0.559  0.257  1.0
  F  F25  1  0.240  0.799  0.743  1.0
  F  F26  1  0.559  0.760  0.743  1.0
[/CIF]
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The crystal structure described by LiTiFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with four equivalent Fe(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiTiFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.981
_cell_length_b   8.981
_cell_length_c   4.599
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   321.252
_cell_formula_units_Z   3
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  0.694  0.000  0.500  1.0
  Li  Li1  1  0.000  0.694  0.500  1.0
  Li  Li2  1  0.306  0.306  0.500  1.0
  Ti  Ti3  1  0.352  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.352  0.000  1.0
  Ti  Ti5  1  0.648  0.648  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.333  0.667  0.490  1.0
  Fe  Fe8  1  0.667  0.333  0.510  1.0
  F  F9  1  0.104  0.564  0.257  1.0
  F  F10  1  0.436  0.541  0.257  1.0
  F  F11  1  0.564  0.104  0.743  1.0
  F  F12  1  0.459  0.896  0.257  1.0
  F  F13  1  0.541  0.436  0.743  1.0
  F  F14  1  0.896  0.459  0.743  1.0
  F  F15  1  0.105  0.233  0.228  1.0
  F  F16  1  0.767  0.873  0.228  1.0
  F  F17  1  0.233  0.105  0.772  1.0
  F  F18  1  0.127  0.895  0.228  1.0
  F  F19  1  0.873  0.767  0.772  1.0
  F  F20  1  0.895  0.127  0.772  1.0
  F  F21  1  0.441  0.201  0.257  1.0
  F  F22  1  0.799  0.240  0.257  1.0
  F  F23  1  0.201  0.441  0.743  1.0
  F  F24  1  0.760  0.559  0.257  1.0
  F  F25  1  0.240  0.799  0.743  1.0
  F  F26  1  0.559  0.760  0.743  1.0
[/CIF]
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