The compound described by Li6CuF8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Cu(1) is bonded to six equivalent F(2) atoms to form CuF6 octahedra that share edges with twelve equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to six equivalent Li(1) atoms to form FLi6 octahedra that share corners with six equivalent F(1)Li6 octahedra and edges with twelve equivalent F(2)Li4Cu square pyramids. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to four equivalent Li(1) and one Cu(1) atom to form FLi4Cu square pyramids that share corners with nine equivalent F(2)Li4Cu square pyramids, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(2)Li4Cu square pyramids. is represented by the CIF card [CIF]
data_Li6CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   5.867
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   142.773
_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
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.250  0.250  0.250  1.0
  F  F8  1  0.757  0.243  0.243  1.0
  F  F9  1  0.757  0.757  0.243  1.0
  F  F10  1  0.243  0.757  0.243  1.0
  F  F11  1  0.757  0.243  0.757  1.0
  F  F12  1  0.243  0.243  0.757  1.0
  F  F13  1  0.243  0.757  0.757  1.0
  F  F14  1  0.750  0.750  0.750  1.0
[/CIF]
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The compound described by Li6CuF8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Cu(1) is bonded to six equivalent F(2) atoms to form CuF6 octahedra that share edges with twelve equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to six equivalent Li(1) atoms to form FLi6 octahedra that share corners with six equivalent F(1)Li6 octahedra and edges with twelve equivalent F(2)Li4Cu square pyramids. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to four equivalent Li(1) and one Cu(1) atom to form FLi4Cu square pyramids that share corners with nine equivalent F(2)Li4Cu square pyramids, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(2)Li4Cu square pyramids. is represented by the CIF card [CIF]
data_Li6CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   5.867
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   142.773
_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
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.250  0.250  0.250  1.0
  F  F8  1  0.757  0.243  0.243  1.0
  F  F9  1  0.757  0.757  0.243  1.0
  F  F10  1  0.243  0.757  0.243  1.0
  F  F11  1  0.757  0.243  0.757  1.0
  F  F12  1  0.243  0.243  0.757  1.0
  F  F13  1  0.243  0.757  0.757  1.0
  F  F14  1  0.750  0.750  0.750  1.0
[/CIF]
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