The compound described by Li2CuF5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), two equivalent F(1), and three equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to three equivalent Li(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.341
_cell_length_b   5.341
_cell_length_c   9.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.368
_symmetry_Int_Tables_number   1
_cell_volume   189.321
_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  0.631  0.369  0.070  1.0
  Li  Li1  1  0.631  0.369  0.430  1.0
  Li  Li2  1  0.369  0.631  0.570  1.0
  Li  Li3  1  0.369  0.631  0.930  1.0
  Cu  Cu4  1  0.692  0.308  0.750  1.0
  Cu  Cu5  1  0.308  0.692  0.250  1.0
  F  F6  1  0.559  0.441  0.615  1.0
  F  F7  1  0.559  0.441  0.885  1.0
  F  F8  1  0.777  0.223  0.250  1.0
  F  F9  1  0.819  0.181  0.602  1.0
  F  F10  1  0.819  0.181  0.898  1.0
  F  F11  1  0.181  0.819  0.102  1.0
  F  F12  1  0.181  0.819  0.398  1.0
  F  F13  1  0.223  0.777  0.750  1.0
  F  F14  1  0.441  0.559  0.115  1.0
  F  F15  1  0.441  0.559  0.385  1.0
[/CIF]
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The compound described by Li2CuF5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), two equivalent F(1), and three equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded to three equivalent Li(1) and one Cu(1) atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.341
_cell_length_b   5.341
_cell_length_c   9.798
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.368
_symmetry_Int_Tables_number   1
_cell_volume   189.321
_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  0.631  0.369  0.070  1.0
  Li  Li1  1  0.631  0.369  0.430  1.0
  Li  Li2  1  0.369  0.631  0.570  1.0
  Li  Li3  1  0.369  0.631  0.930  1.0
  Cu  Cu4  1  0.692  0.308  0.750  1.0
  Cu  Cu5  1  0.308  0.692  0.250  1.0
  F  F6  1  0.559  0.441  0.615  1.0
  F  F7  1  0.559  0.441  0.885  1.0
  F  F8  1  0.777  0.223  0.250  1.0
  F  F9  1  0.819  0.181  0.602  1.0
  F  F10  1  0.819  0.181  0.898  1.0
  F  F11  1  0.181  0.819  0.102  1.0
  F  F12  1  0.181  0.819  0.398  1.0
  F  F13  1  0.223  0.777  0.750  1.0
  F  F14  1  0.441  0.559  0.115  1.0
  F  F15  1  0.441  0.559  0.385  1.0
[/CIF]
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