The compound described by Li3CuF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Cu(1)F6 octahedra,  a cornercorner with one Cu(2)F6 octahedra, corners with four equivalent Li(1)F6 pentagonal pyramids,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. In the second Cu site, Cu(2) is bonded to six equivalent F(2) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Cu(1) atom to form a mixture of corner and edge-sharing FLi3Cu trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.819
_cell_length_c   5.819
_cell_angle_alpha   91.120
_cell_angle_beta   91.120
_cell_angle_gamma   91.120
_symmetry_Int_Tables_number   1
_cell_volume   196.937
_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  0.249  0.066  0.556  1.0
  Li  Li1  1  0.556  0.249  0.066  1.0
  Li  Li2  1  0.934  0.444  0.751  1.0
  Li  Li3  1  0.066  0.556  0.249  1.0
  Li  Li4  1  0.444  0.751  0.934  1.0
  Li  Li5  1  0.751  0.934  0.444  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.919  0.075  0.696  1.0
  F  F9  1  0.304  0.081  0.925  1.0
  F  F10  1  0.549  0.195  0.402  1.0
  F  F11  1  0.925  0.304  0.081  1.0
  F  F12  1  0.195  0.402  0.549  1.0
  F  F13  1  0.598  0.451  0.805  1.0
  F  F14  1  0.402  0.549  0.195  1.0
  F  F15  1  0.805  0.598  0.451  1.0
  F  F16  1  0.075  0.696  0.919  1.0
  F  F17  1  0.451  0.805  0.598  1.0
  F  F18  1  0.696  0.919  0.075  1.0
  F  F19  1  0.081  0.925  0.304  1.0
[/CIF]
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The compound described by Li3CuF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Cu(1)F6 octahedra,  a cornercorner with one Cu(2)F6 octahedra, corners with four equivalent Li(1)F6 pentagonal pyramids,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. In the second Cu site, Cu(2) is bonded to six equivalent F(2) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F6 pentagonal pyramids and edges with six equivalent Li(1)F6 pentagonal pyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one Cu(1) atom to form a mixture of corner and edge-sharing FLi3Cu trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.819
_cell_length_c   5.819
_cell_angle_alpha   91.120
_cell_angle_beta   91.120
_cell_angle_gamma   91.120
_symmetry_Int_Tables_number   1
_cell_volume   196.937
_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  0.249  0.066  0.556  1.0
  Li  Li1  1  0.556  0.249  0.066  1.0
  Li  Li2  1  0.934  0.444  0.751  1.0
  Li  Li3  1  0.066  0.556  0.249  1.0
  Li  Li4  1  0.444  0.751  0.934  1.0
  Li  Li5  1  0.751  0.934  0.444  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.919  0.075  0.696  1.0
  F  F9  1  0.304  0.081  0.925  1.0
  F  F10  1  0.549  0.195  0.402  1.0
  F  F11  1  0.925  0.304  0.081  1.0
  F  F12  1  0.195  0.402  0.549  1.0
  F  F13  1  0.598  0.451  0.805  1.0
  F  F14  1  0.402  0.549  0.195  1.0
  F  F15  1  0.805  0.598  0.451  1.0
  F  F16  1  0.075  0.696  0.919  1.0
  F  F17  1  0.451  0.805  0.598  1.0
  F  F18  1  0.696  0.919  0.075  1.0
  F  F19  1  0.081  0.925  0.304  1.0
[/CIF]
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