The material described by Li2CuF4 crystallizes in the tetragonal P4/ncc space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.873
_cell_length_b   7.873
_cell_length_c   5.435
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.892
_cell_formula_units_Z   4
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  0.207  0.207  0.250  1.0
  Li  Li1  1  0.793  0.207  0.750  1.0
  Li  Li2  1  0.293  0.293  0.750  1.0
  Li  Li3  1  0.707  0.293  0.250  1.0
  Li  Li4  1  0.293  0.707  0.250  1.0
  Li  Li5  1  0.707  0.707  0.750  1.0
  Li  Li6  1  0.207  0.793  0.750  1.0
  Li  Li7  1  0.793  0.793  0.250  1.0
  Cu  Cu8  1  0.500  0.000  0.040  1.0
  Cu  Cu9  1  0.500  0.000  0.540  1.0
  Cu  Cu10  1  0.000  0.500  0.460  1.0
  Cu  Cu11  1  0.000  0.500  0.960  1.0
  F  F12  1  0.274  0.082  0.549  1.0
  F  F13  1  0.726  0.082  0.049  1.0
  F  F14  1  0.418  0.226  0.049  1.0
  F  F15  1  0.582  0.226  0.549  1.0
  F  F16  1  0.082  0.274  0.951  1.0
  F  F17  1  0.918  0.274  0.451  1.0
  F  F18  1  0.226  0.418  0.451  1.0
  F  F19  1  0.774  0.418  0.951  1.0
  F  F20  1  0.226  0.582  0.951  1.0
  F  F21  1  0.774  0.582  0.451  1.0
  F  F22  1  0.918  0.726  0.951  1.0
  F  F23  1  0.082  0.726  0.451  1.0
  F  F24  1  0.418  0.774  0.549  1.0
  F  F25  1  0.582  0.774  0.049  1.0
  F  F26  1  0.274  0.918  0.049  1.0
  F  F27  1  0.726  0.918  0.549  1.0
[/CIF]
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The material described by Li2CuF4 crystallizes in the tetragonal P4/ncc space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.873
_cell_length_b   7.873
_cell_length_c   5.435
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   336.892
_cell_formula_units_Z   4
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  0.207  0.207  0.250  1.0
  Li  Li1  1  0.793  0.207  0.750  1.0
  Li  Li2  1  0.293  0.293  0.750  1.0
  Li  Li3  1  0.707  0.293  0.250  1.0
  Li  Li4  1  0.293  0.707  0.250  1.0
  Li  Li5  1  0.707  0.707  0.750  1.0
  Li  Li6  1  0.207  0.793  0.750  1.0
  Li  Li7  1  0.793  0.793  0.250  1.0
  Cu  Cu8  1  0.500  0.000  0.040  1.0
  Cu  Cu9  1  0.500  0.000  0.540  1.0
  Cu  Cu10  1  0.000  0.500  0.460  1.0
  Cu  Cu11  1  0.000  0.500  0.960  1.0
  F  F12  1  0.274  0.082  0.549  1.0
  F  F13  1  0.726  0.082  0.049  1.0
  F  F14  1  0.418  0.226  0.049  1.0
  F  F15  1  0.582  0.226  0.549  1.0
  F  F16  1  0.082  0.274  0.951  1.0
  F  F17  1  0.918  0.274  0.451  1.0
  F  F18  1  0.226  0.418  0.451  1.0
  F  F19  1  0.774  0.418  0.951  1.0
  F  F20  1  0.226  0.582  0.951  1.0
  F  F21  1  0.774  0.582  0.451  1.0
  F  F22  1  0.918  0.726  0.951  1.0
  F  F23  1  0.082  0.726  0.451  1.0
  F  F24  1  0.418  0.774  0.549  1.0
  F  F25  1  0.582  0.774  0.049  1.0
  F  F26  1  0.274  0.918  0.049  1.0
  F  F27  1  0.726  0.918  0.549  1.0
[/CIF]
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