The compound described by Li2CuF5 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(3) atoms to form LiF5 square pyramids that share corners with four equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with three equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 48-54°. Cu(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with eight equivalent Li(1)F5 square pyramids and edges with two equivalent Cu(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.913
_cell_length_b   7.317
_cell_length_c   8.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.854
_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  0.936  0.858  1.0
  Li  Li1  1  0.000  0.436  0.642  1.0
  Li  Li2  1  0.000  0.564  0.358  1.0
  Li  Li3  1  0.000  0.064  0.142  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.500  0.000  0.000  1.0
  F  F7  1  0.000  0.664  0.942  1.0
  F  F8  1  0.500  0.406  0.796  1.0
  F  F9  1  0.500  0.906  0.704  1.0
  F  F10  1  0.000  0.164  0.558  1.0
  F  F11  1  0.500  0.500  0.500  1.0
  F  F12  1  0.000  0.836  0.442  1.0
  F  F13  1  0.500  0.094  0.296  1.0
  F  F14  1  0.500  0.594  0.204  1.0
  F  F15  1  0.000  0.336  0.058  1.0
[/CIF]
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The compound described by Li2CuF5 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(3) atoms to form LiF5 square pyramids that share corners with four equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with three equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 48-54°. Cu(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with eight equivalent Li(1)F5 square pyramids and edges with two equivalent Cu(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.913
_cell_length_b   7.317
_cell_length_c   8.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.854
_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  0.936  0.858  1.0
  Li  Li1  1  0.000  0.436  0.642  1.0
  Li  Li2  1  0.000  0.564  0.358  1.0
  Li  Li3  1  0.000  0.064  0.142  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  F  F6  1  0.500  0.000  0.000  1.0
  F  F7  1  0.000  0.664  0.942  1.0
  F  F8  1  0.500  0.406  0.796  1.0
  F  F9  1  0.500  0.906  0.704  1.0
  F  F10  1  0.000  0.164  0.558  1.0
  F  F11  1  0.500  0.500  0.500  1.0
  F  F12  1  0.000  0.836  0.442  1.0
  F  F13  1  0.500  0.094  0.296  1.0
  F  F14  1  0.500  0.594  0.204  1.0
  F  F15  1  0.000  0.336  0.058  1.0
[/CIF]
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