The material structure described by Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(2), one F(3), one F(4), and two equivalent F(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Cu site, Cu(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five 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 to one Li(2), two equivalent Li(1), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share  a cornercorner with one F(4)Li2Cu2 trigonal pyramid,  a cornercorner with one F(2)Li3Cu trigonal pyramid,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and edges with two equivalent F(4)Li2Cu2 trigonal pyramids. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(2) atom to form distorted FLi2Cu2 trigonal pyramids that share  a cornercorner with one F(2)Li3Cu trigonal pyramid, corners with two equivalent F(4)Li2Cu2 trigonal pyramids, and edges with two equivalent F(2)Li3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.991
_cell_length_b   7.670
_cell_length_c   9.899
_cell_angle_alpha   70.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.348
_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  0.484  0.897  0.873  1.0
  Li  Li1  1  0.016  0.897  0.373  1.0
  Li  Li2  1  0.987  0.656  0.675  1.0
  Li  Li3  1  0.513  0.656  0.175  1.0
  Li  Li4  1  0.487  0.344  0.825  1.0
  Li  Li5  1  0.013  0.344  0.325  1.0
  Li  Li6  1  0.984  0.103  0.627  1.0
  Li  Li7  1  0.516  0.103  0.127  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.500  0.500  0.500  1.0
  Cu  Cu11  1  0.000  0.500  0.000  1.0
  F  F12  1  0.650  0.962  0.687  1.0
  F  F13  1  0.178  0.872  0.577  1.0
  F  F14  1  0.850  0.962  0.187  1.0
  F  F15  1  0.247  0.633  0.876  1.0
  F  F16  1  0.699  0.773  0.508  1.0
  F  F17  1  0.322  0.872  0.077  1.0
  F  F18  1  0.785  0.519  0.847  1.0
  F  F19  1  0.253  0.633  0.376  1.0
  F  F20  1  0.801  0.773  0.008  1.0
  F  F21  1  0.285  0.481  0.653  1.0
  F  F22  1  0.715  0.519  0.347  1.0
  F  F23  1  0.199  0.227  0.992  1.0
  F  F24  1  0.747  0.367  0.624  1.0
  F  F25  1  0.215  0.481  0.153  1.0
  F  F26  1  0.678  0.128  0.923  1.0
  F  F27  1  0.301  0.227  0.492  1.0
  F  F28  1  0.753  0.367  0.124  1.0
  F  F29  1  0.150  0.038  0.813  1.0
  F  F30  1  0.822  0.128  0.423  1.0
  F  F31  1  0.350  0.038  0.313  1.0
[/CIF]
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The material structure described by Li2CuF5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(2), one F(3), one F(4), and two equivalent F(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Cu site, Cu(2) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five 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 to one Li(2), two equivalent Li(1), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share  a cornercorner with one F(4)Li2Cu2 trigonal pyramid,  a cornercorner with one F(2)Li3Cu trigonal pyramid,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and edges with two equivalent F(4)Li2Cu2 trigonal pyramids. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Cu(1), and one Cu(2) atom to form distorted FLi2Cu2 trigonal pyramids that share  a cornercorner with one F(2)Li3Cu trigonal pyramid, corners with two equivalent F(4)Li2Cu2 trigonal pyramids, and edges with two equivalent F(2)Li3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.991
_cell_length_b   7.670
_cell_length_c   9.899
_cell_angle_alpha   70.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.348
_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  0.484  0.897  0.873  1.0
  Li  Li1  1  0.016  0.897  0.373  1.0
  Li  Li2  1  0.987  0.656  0.675  1.0
  Li  Li3  1  0.513  0.656  0.175  1.0
  Li  Li4  1  0.487  0.344  0.825  1.0
  Li  Li5  1  0.013  0.344  0.325  1.0
  Li  Li6  1  0.984  0.103  0.627  1.0
  Li  Li7  1  0.516  0.103  0.127  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  Cu  Cu10  1  0.500  0.500  0.500  1.0
  Cu  Cu11  1  0.000  0.500  0.000  1.0
  F  F12  1  0.650  0.962  0.687  1.0
  F  F13  1  0.178  0.872  0.577  1.0
  F  F14  1  0.850  0.962  0.187  1.0
  F  F15  1  0.247  0.633  0.876  1.0
  F  F16  1  0.699  0.773  0.508  1.0
  F  F17  1  0.322  0.872  0.077  1.0
  F  F18  1  0.785  0.519  0.847  1.0
  F  F19  1  0.253  0.633  0.376  1.0
  F  F20  1  0.801  0.773  0.008  1.0
  F  F21  1  0.285  0.481  0.653  1.0
  F  F22  1  0.715  0.519  0.347  1.0
  F  F23  1  0.199  0.227  0.992  1.0
  F  F24  1  0.747  0.367  0.624  1.0
  F  F25  1  0.215  0.481  0.153  1.0
  F  F26  1  0.678  0.128  0.923  1.0
  F  F27  1  0.301  0.227  0.492  1.0
  F  F28  1  0.753  0.367  0.124  1.0
  F  F29  1  0.150  0.038  0.813  1.0
  F  F30  1  0.822  0.128  0.423  1.0
  F  F31  1  0.350  0.038  0.313  1.0
[/CIF]
.