The material described by LiTiCoF6 is beta Vanadium nitride-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 Co(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. 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 Co(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent F(2) atoms to form CoF6 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 Co site, Co(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 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 46-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Co(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 Co(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 Co(2) atom. is represented by the CIF file [CIF]
data_LiTiCoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.801
_cell_length_b   8.801
_cell_length_c   4.657
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   312.406
_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  0.687  0.000  0.500  1.0
  Li  Li1  1  0.000  0.687  0.500  1.0
  Li  Li2  1  0.313  0.313  0.500  1.0
  Ti  Ti3  1  0.345  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.345  0.000  1.0
  Ti  Ti5  1  0.655  0.655  0.000  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.333  0.667  0.492  1.0
  Co  Co8  1  0.667  0.333  0.508  1.0
  F  F9  1  0.101  0.552  0.241  1.0
  F  F10  1  0.448  0.549  0.241  1.0
  F  F11  1  0.552  0.101  0.759  1.0
  F  F12  1  0.451  0.899  0.241  1.0
  F  F13  1  0.549  0.448  0.759  1.0
  F  F14  1  0.899  0.451  0.759  1.0
  F  F15  1  0.110  0.241  0.237  1.0
  F  F16  1  0.759  0.869  0.237  1.0
  F  F17  1  0.241  0.110  0.763  1.0
  F  F18  1  0.131  0.890  0.237  1.0
  F  F19  1  0.869  0.759  0.763  1.0
  F  F20  1  0.890  0.131  0.763  1.0
  F  F21  1  0.439  0.203  0.248  1.0
  F  F22  1  0.797  0.236  0.248  1.0
  F  F23  1  0.203  0.439  0.752  1.0
  F  F24  1  0.764  0.561  0.248  1.0
  F  F25  1  0.236  0.797  0.752  1.0
  F  F26  1  0.561  0.764  0.752  1.0
[/CIF]
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The material described by LiTiCoF6 is beta Vanadium nitride-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 Co(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Co(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. 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 Co(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent F(2) atoms to form CoF6 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 Co site, Co(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 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 46-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Co(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 Co(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 Co(2) atom. is represented by the CIF file [CIF]
data_LiTiCoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.801
_cell_length_b   8.801
_cell_length_c   4.657
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   312.406
_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  0.687  0.000  0.500  1.0
  Li  Li1  1  0.000  0.687  0.500  1.0
  Li  Li2  1  0.313  0.313  0.500  1.0
  Ti  Ti3  1  0.345  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.345  0.000  1.0
  Ti  Ti5  1  0.655  0.655  0.000  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.333  0.667  0.492  1.0
  Co  Co8  1  0.667  0.333  0.508  1.0
  F  F9  1  0.101  0.552  0.241  1.0
  F  F10  1  0.448  0.549  0.241  1.0
  F  F11  1  0.552  0.101  0.759  1.0
  F  F12  1  0.451  0.899  0.241  1.0
  F  F13  1  0.549  0.448  0.759  1.0
  F  F14  1  0.899  0.451  0.759  1.0
  F  F15  1  0.110  0.241  0.237  1.0
  F  F16  1  0.759  0.869  0.237  1.0
  F  F17  1  0.241  0.110  0.763  1.0
  F  F18  1  0.131  0.890  0.237  1.0
  F  F19  1  0.869  0.759  0.763  1.0
  F  F20  1  0.890  0.131  0.763  1.0
  F  F21  1  0.439  0.203  0.248  1.0
  F  F22  1  0.797  0.236  0.248  1.0
  F  F23  1  0.203  0.439  0.752  1.0
  F  F24  1  0.764  0.561  0.248  1.0
  F  F25  1  0.236  0.797  0.752  1.0
  F  F26  1  0.561  0.764  0.752  1.0
[/CIF]
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