The material structure described by Li2CuF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted edge-sharing CuF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded to three equivalent Li(1) and one Cu(1) atom to form corner-sharing FLi3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.182
_cell_length_b   3.178
_cell_length_c   5.284
_cell_angle_alpha   74.417
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.507
_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  0.668  0.397  0.934  1.0
  Li  Li1  1  0.168  0.603  0.566  1.0
  Li  Li2  1  0.832  0.397  0.434  1.0
  Li  Li3  1  0.332  0.603  0.066  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.682  0.010  0.691  1.0
  F  F7  1  0.818  0.010  0.191  1.0
  F  F8  1  0.438  0.500  0.768  1.0
  F  F9  1  0.938  0.500  0.732  1.0
  F  F10  1  0.062  0.500  0.268  1.0
  F  F11  1  0.562  0.500  0.232  1.0
  F  F12  1  0.182  0.990  0.809  1.0
  F  F13  1  0.318  0.990  0.309  1.0
[/CIF]
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The material structure described by Li2CuF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent F(2) and three equivalent F(1) atoms. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted edge-sharing CuF6 octahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the second F site, F(1) is bonded to three equivalent Li(1) and one Cu(1) atom to form corner-sharing FLi3Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.182
_cell_length_b   3.178
_cell_length_c   5.284
_cell_angle_alpha   74.417
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.507
_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  0.668  0.397  0.934  1.0
  Li  Li1  1  0.168  0.603  0.566  1.0
  Li  Li2  1  0.832  0.397  0.434  1.0
  Li  Li3  1  0.332  0.603  0.066  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.682  0.010  0.691  1.0
  F  F7  1  0.818  0.010  0.191  1.0
  F  F8  1  0.438  0.500  0.768  1.0
  F  F9  1  0.938  0.500  0.732  1.0
  F  F10  1  0.062  0.500  0.268  1.0
  F  F11  1  0.562  0.500  0.232  1.0
  F  F12  1  0.182  0.990  0.809  1.0
  F  F13  1  0.318  0.990  0.309  1.0
[/CIF]
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