The compound described by Li5CuF8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Cu(1)F6 octahedra and corners with nine equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with six equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded to one Li(1) and three equivalent Li(2) atoms to form distorted corner-sharing FLi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Li5CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   5.812
_cell_length_c   5.685
_cell_angle_alpha   119.257
_cell_angle_beta   119.969
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   134.235
_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  0.141  0.422  0.281  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.859  0.578  0.719  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.267  0.267  0.999  1.0
  F  F7  1  0.266  0.798  0.532  1.0
  F  F8  1  0.733  0.267  0.999  1.0
  F  F9  1  0.733  0.733  0.465  1.0
  F  F10  1  0.267  0.267  0.535  1.0
  F  F11  1  0.267  0.733  0.001  1.0
  F  F12  1  0.734  0.202  0.468  1.0
  F  F13  1  0.733  0.733  0.001  1.0
[/CIF]
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The compound described by Li5CuF8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2) and three equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Cu(1)F6 octahedra and corners with nine equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Cu(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with six equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Cu(1) atom. In the second F site, F(2) is bonded to one Li(1) and three equivalent Li(2) atoms to form distorted corner-sharing FLi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Li5CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   5.812
_cell_length_c   5.685
_cell_angle_alpha   119.257
_cell_angle_beta   119.969
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   134.235
_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  0.141  0.422  0.281  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.859  0.578  0.719  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.267  0.267  0.999  1.0
  F  F7  1  0.266  0.798  0.532  1.0
  F  F8  1  0.733  0.267  0.999  1.0
  F  F9  1  0.733  0.733  0.465  1.0
  F  F10  1  0.267  0.267  0.535  1.0
  F  F11  1  0.267  0.733  0.001  1.0
  F  F12  1  0.734  0.202  0.468  1.0
  F  F13  1  0.733  0.733  0.001  1.0
[/CIF]
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