The material described by LiCoNiF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent Co(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Co(1)F6 octahedra, and  an edgeedge with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Ni(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. 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 Co(1), and one Ni(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Ni(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_LiCoNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.703
_cell_length_b   4.703
_cell_length_c   9.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.245
_cell_formula_units_Z   2
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  0.500  0.166  1.0
  Li  Li1  1  0.000  0.000  0.666  1.0
  Co  Co2  1  0.500  0.500  0.499  1.0
  Co  Co3  1  0.000  0.000  0.999  1.0
  Ni  Ni4  1  0.500  0.500  0.836  1.0
  Ni  Ni5  1  0.000  0.000  0.336  1.0
  F  F6  1  0.193  0.807  0.159  1.0
  F  F7  1  0.807  0.193  0.159  1.0
  F  F8  1  0.307  0.307  0.659  1.0
  F  F9  1  0.693  0.693  0.659  1.0
  F  F10  1  0.805  0.195  0.841  1.0
  F  F11  1  0.195  0.805  0.841  1.0
  F  F12  1  0.695  0.695  0.341  1.0
  F  F13  1  0.305  0.305  0.341  1.0
  F  F14  1  0.205  0.795  0.499  1.0
  F  F15  1  0.795  0.205  0.499  1.0
  F  F16  1  0.295  0.295  0.999  1.0
  F  F17  1  0.705  0.705  0.999  1.0
[/CIF]
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The material described by LiCoNiF6 is Rutile-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent Co(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Co(1)F6 octahedra, and  an edgeedge with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Co(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Ni(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Ni(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Co(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. 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 Co(1), and one Ni(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Ni(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_LiCoNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.703
_cell_length_b   4.703
_cell_length_c   9.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.245
_cell_formula_units_Z   2
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  0.500  0.166  1.0
  Li  Li1  1  0.000  0.000  0.666  1.0
  Co  Co2  1  0.500  0.500  0.499  1.0
  Co  Co3  1  0.000  0.000  0.999  1.0
  Ni  Ni4  1  0.500  0.500  0.836  1.0
  Ni  Ni5  1  0.000  0.000  0.336  1.0
  F  F6  1  0.193  0.807  0.159  1.0
  F  F7  1  0.807  0.193  0.159  1.0
  F  F8  1  0.307  0.307  0.659  1.0
  F  F9  1  0.693  0.693  0.659  1.0
  F  F10  1  0.805  0.195  0.841  1.0
  F  F11  1  0.195  0.805  0.841  1.0
  F  F12  1  0.695  0.695  0.341  1.0
  F  F13  1  0.305  0.305  0.341  1.0
  F  F14  1  0.205  0.795  0.499  1.0
  F  F15  1  0.795  0.205  0.499  1.0
  F  F16  1  0.295  0.295  0.999  1.0
  F  F17  1  0.705  0.705  0.999  1.0
[/CIF]
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