The compound described by Li3CuF5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(3) and two equivalent F(2) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Li3CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.192
_cell_length_b   6.192
_cell_length_c   6.819
_cell_angle_alpha   74.511
_cell_angle_beta   74.511
_cell_angle_gamma   57.685
_symmetry_Int_Tables_number   1
_cell_volume   210.441
_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  0.551  0.949  0.672  1.0
  Li  Li1  1  0.949  0.551  0.172  1.0
  Li  Li2  1  0.511  0.489  0.750  1.0
  Li  Li3  1  0.489  0.511  0.250  1.0
  Li  Li4  1  0.051  0.449  0.828  1.0
  Li  Li5  1  0.449  0.051  0.328  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.261  0.085  0.869  1.0
  F  F9  1  0.459  0.771  0.543  1.0
  F  F10  1  0.169  0.831  0.250  1.0
  F  F11  1  0.771  0.459  0.043  1.0
  F  F12  1  0.085  0.261  0.369  1.0
  F  F13  1  0.915  0.739  0.631  1.0
  F  F14  1  0.229  0.541  0.957  1.0
  F  F15  1  0.831  0.169  0.750  1.0
  F  F16  1  0.541  0.229  0.457  1.0
  F  F17  1  0.739  0.915  0.131  1.0
[/CIF]
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The compound described by Li3CuF5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-65°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to one F(3) and two equivalent F(2) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Li3CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.192
_cell_length_b   6.192
_cell_length_c   6.819
_cell_angle_alpha   74.511
_cell_angle_beta   74.511
_cell_angle_gamma   57.685
_symmetry_Int_Tables_number   1
_cell_volume   210.441
_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  0.551  0.949  0.672  1.0
  Li  Li1  1  0.949  0.551  0.172  1.0
  Li  Li2  1  0.511  0.489  0.750  1.0
  Li  Li3  1  0.489  0.511  0.250  1.0
  Li  Li4  1  0.051  0.449  0.828  1.0
  Li  Li5  1  0.449  0.051  0.328  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.261  0.085  0.869  1.0
  F  F9  1  0.459  0.771  0.543  1.0
  F  F10  1  0.169  0.831  0.250  1.0
  F  F11  1  0.771  0.459  0.043  1.0
  F  F12  1  0.085  0.261  0.369  1.0
  F  F13  1  0.915  0.739  0.631  1.0
  F  F14  1  0.229  0.541  0.957  1.0
  F  F15  1  0.831  0.169  0.750  1.0
  F  F16  1  0.541  0.229  0.457  1.0
  F  F17  1  0.739  0.915  0.131  1.0
[/CIF]
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