The compound described by LiCuF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and corners with two equivalent Cu(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 13-48°. In the second Li site, Li(2) is bonded to one F(12), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Cu(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 12-60°. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(7), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with three equivalent Cu(3)F6 octahedra, and  a cornercorner with one Cu(2)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-51°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(6), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Cu(2)F5 square pyramid. In the second Cu site, Cu(2) is bonded to one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Cu(3)F6 octahedra. In the third Cu site, Cu(3) is bonded to one F(10), one F(11), one F(12), one F(5), one F(8), and one F(9) atom to form CuF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Cu(2)F5 square pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Cu(1) atoms. In the eighth F site, F(8) is bonded in a linear geometry to one Li(1) and one Cu(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one Cu(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Cu(3) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(3) and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   7.952
_cell_length_c   9.892
_cell_angle_alpha   98.981
_cell_angle_beta   105.809
_cell_angle_gamma   101.330
_symmetry_Int_Tables_number   1
_cell_volume   492.186
_cell_formula_units_Z   6
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  0.500  0.813  0.106  1.0
  Li  Li1  1  0.995  0.526  0.262  1.0
  Li  Li2  1  0.155  0.076  0.343  1.0
  Li  Li3  1  0.845  0.924  0.657  1.0
  Li  Li4  1  0.005  0.474  0.738  1.0
  Li  Li5  1  0.500  0.187  0.894  1.0
  Cu  Cu6  1  0.052  0.196  0.002  1.0
  Cu  Cu7  1  0.466  0.402  0.243  1.0
  Cu  Cu8  1  0.743  0.198  0.416  1.0
  Cu  Cu9  1  0.257  0.802  0.584  1.0
  Cu  Cu10  1  0.534  0.598  0.757  1.0
  Cu  Cu11  1  0.948  0.804  0.998  1.0
  F  F12  1  0.785  0.216  0.007  1.0
  F  F13  1  0.944  0.664  0.129  1.0
  F  F14  1  0.342  0.200  0.029  1.0
  F  F15  1  0.529  0.594  0.180  1.0
  F  F16  1  0.734  0.378  0.281  1.0
  F  F17  1  0.181  0.391  0.185  1.0
  F  F18  1  0.049  0.025  0.137  1.0
  F  F19  1  0.651  0.004  0.261  1.0
  F  F20  1  0.429  0.233  0.348  1.0
  F  F21  1  0.277  0.934  0.449  1.0
  F  F22  1  0.975  0.782  0.566  1.0
  F  F23  1  0.197  0.599  0.440  1.0
  F  F24  1  0.803  0.401  0.560  1.0
  F  F25  1  0.025  0.218  0.434  1.0
  F  F26  1  0.723  0.066  0.551  1.0
  F  F27  1  0.571  0.767  0.652  1.0
  F  F28  1  0.349  0.996  0.739  1.0
  F  F29  1  0.951  0.975  0.863  1.0
  F  F30  1  0.819  0.609  0.815  1.0
  F  F31  1  0.266  0.622  0.719  1.0
  F  F32  1  0.471  0.406  0.820  1.0
  F  F33  1  0.658  0.800  0.971  1.0
  F  F34  1  0.056  0.336  0.871  1.0
  F  F35  1  0.215  0.784  0.993  1.0
[/CIF]
.
The compound described by LiCuF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(4), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and corners with two equivalent Cu(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 13-48°. In the second Li site, Li(2) is bonded to one F(12), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Cu(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 12-60°. In the third Li site, Li(3) is bonded to one F(10), one F(11), one F(7), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with three equivalent Cu(3)F6 octahedra, and  a cornercorner with one Cu(2)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-51°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(6), and two equivalent F(7) atoms to form CuF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Cu(2)F5 square pyramid. In the second Cu site, Cu(2) is bonded to one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form distorted CuF5 square pyramids that share  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Cu(1)F6 octahedra, and  an edgeedge with one Cu(3)F6 octahedra. In the third Cu site, Cu(3) is bonded to one F(10), one F(11), one F(12), one F(5), one F(8), and one F(9) atom to form CuF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Cu(2)F5 square pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Cu(1) atoms. In the eighth F site, F(8) is bonded in a linear geometry to one Li(1) and one Cu(3) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Cu(2), and one Cu(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Cu(3) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(3) and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.802
_cell_length_b   7.952
_cell_length_c   9.892
_cell_angle_alpha   98.981
_cell_angle_beta   105.809
_cell_angle_gamma   101.330
_symmetry_Int_Tables_number   1
_cell_volume   492.186
_cell_formula_units_Z   6
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  0.500  0.813  0.106  1.0
  Li  Li1  1  0.995  0.526  0.262  1.0
  Li  Li2  1  0.155  0.076  0.343  1.0
  Li  Li3  1  0.845  0.924  0.657  1.0
  Li  Li4  1  0.005  0.474  0.738  1.0
  Li  Li5  1  0.500  0.187  0.894  1.0
  Cu  Cu6  1  0.052  0.196  0.002  1.0
  Cu  Cu7  1  0.466  0.402  0.243  1.0
  Cu  Cu8  1  0.743  0.198  0.416  1.0
  Cu  Cu9  1  0.257  0.802  0.584  1.0
  Cu  Cu10  1  0.534  0.598  0.757  1.0
  Cu  Cu11  1  0.948  0.804  0.998  1.0
  F  F12  1  0.785  0.216  0.007  1.0
  F  F13  1  0.944  0.664  0.129  1.0
  F  F14  1  0.342  0.200  0.029  1.0
  F  F15  1  0.529  0.594  0.180  1.0
  F  F16  1  0.734  0.378  0.281  1.0
  F  F17  1  0.181  0.391  0.185  1.0
  F  F18  1  0.049  0.025  0.137  1.0
  F  F19  1  0.651  0.004  0.261  1.0
  F  F20  1  0.429  0.233  0.348  1.0
  F  F21  1  0.277  0.934  0.449  1.0
  F  F22  1  0.975  0.782  0.566  1.0
  F  F23  1  0.197  0.599  0.440  1.0
  F  F24  1  0.803  0.401  0.560  1.0
  F  F25  1  0.025  0.218  0.434  1.0
  F  F26  1  0.723  0.066  0.551  1.0
  F  F27  1  0.571  0.767  0.652  1.0
  F  F28  1  0.349  0.996  0.739  1.0
  F  F29  1  0.951  0.975  0.863  1.0
  F  F30  1  0.819  0.609  0.815  1.0
  F  F31  1  0.266  0.622  0.719  1.0
  F  F32  1  0.471  0.406  0.820  1.0
  F  F33  1  0.658  0.800  0.971  1.0
  F  F34  1  0.056  0.336  0.871  1.0
  F  F35  1  0.215  0.784  0.993  1.0
[/CIF]
.