The structure described by Li3CuF4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(2) and three equivalent Cu(1) atoms to form FLi3Cu3 octahedra that share corners with three equivalent F(2)Li6 octahedra, corners with six equivalent F(1)Li3Cu3 octahedra, edges with three equivalent F(2)Li6 octahedra, edges with six equivalent F(1)Li3Cu3 octahedra, and  a faceface with one F(1)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 1-42°. In the second F site, F(2) is bonded to three equivalent Li(1) and three equivalent Li(2) atoms to form FLi6 octahedra that share corners with three equivalent F(1)Li3Cu3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent F(1)Li3Cu3 octahedra, and edges with nine equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.880
_cell_length_b   2.880
_cell_length_c   20.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.928
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.667  0.333  0.384  1.0
  Li  Li3  1  0.667  0.333  0.116  1.0
  Li  Li4  1  0.333  0.667  0.884  1.0
  Li  Li5  1  0.333  0.667  0.616  1.0
  Cu  Cu6  1  0.667  0.333  0.750  1.0
  Cu  Cu7  1  0.333  0.667  0.250  1.0
  F  F8  1  0.000  0.000  0.672  1.0
  F  F9  1  0.667  0.333  0.942  1.0
  F  F10  1  0.667  0.333  0.558  1.0
  F  F11  1  0.000  0.000  0.172  1.0
  F  F12  1  0.000  0.000  0.828  1.0
  F  F13  1  0.333  0.667  0.442  1.0
  F  F14  1  0.000  0.000  0.328  1.0
  F  F15  1  0.333  0.667  0.058  1.0
[/CIF]
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The structure described by Li3CuF4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(2) and three equivalent Cu(1) atoms to form FLi3Cu3 octahedra that share corners with three equivalent F(2)Li6 octahedra, corners with six equivalent F(1)Li3Cu3 octahedra, edges with three equivalent F(2)Li6 octahedra, edges with six equivalent F(1)Li3Cu3 octahedra, and  a faceface with one F(1)Li3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 1-42°. In the second F site, F(2) is bonded to three equivalent Li(1) and three equivalent Li(2) atoms to form FLi6 octahedra that share corners with three equivalent F(1)Li3Cu3 octahedra, corners with three equivalent F(2)Li6 octahedra, edges with three equivalent F(1)Li3Cu3 octahedra, and edges with nine equivalent F(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.880
_cell_length_b   2.880
_cell_length_c   20.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.928
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.667  0.333  0.384  1.0
  Li  Li3  1  0.667  0.333  0.116  1.0
  Li  Li4  1  0.333  0.667  0.884  1.0
  Li  Li5  1  0.333  0.667  0.616  1.0
  Cu  Cu6  1  0.667  0.333  0.750  1.0
  Cu  Cu7  1  0.333  0.667  0.250  1.0
  F  F8  1  0.000  0.000  0.672  1.0
  F  F9  1  0.667  0.333  0.942  1.0
  F  F10  1  0.667  0.333  0.558  1.0
  F  F11  1  0.000  0.000  0.172  1.0
  F  F12  1  0.000  0.000  0.828  1.0
  F  F13  1  0.333  0.667  0.442  1.0
  F  F14  1  0.000  0.000  0.328  1.0
  F  F15  1  0.333  0.667  0.058  1.0
[/CIF]
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