The crystal structure described by LiCuF4 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(5), one F(7), and two equivalent F(11) atoms. In the second Li site, Li(2) is bonded to one F(11), one F(12), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(4)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids, and  an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(6), and two equivalent F(14) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(8), and two equivalent F(4) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(13), one F(14), one F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Cu site, Cu(2) is bonded to one F(1), one F(15), one F(3), one F(4), and two equivalent F(8) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Cu site, Cu(3) is bonded to one F(11), one F(12), one F(15), one F(16), and two equivalent F(7) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(2)F6 octahedra,  a cornercorner with one Cu(4)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the fourth Cu site, Cu(4) is bonded to one F(10), one F(13), one F(16), one F(2), and two equivalent F(9) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra,  a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-8°. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Cu(4) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F site, F(3) is bonded in a water-like geometry to one Li(3) and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(4), and one Cu(2) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(4) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted linear geometry to two equivalent Cu(4) atoms. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(4) and one Cu(4) atom. In the eleventh F site, F(11) is bonded to one Li(2), two equivalent Li(1), and one Cu(3) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one Cu(3) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Cu(1) and one Cu(4) atom. In the fourteenth F site, F(14) is bonded to one Li(4), two equivalent Li(3), and one Cu(1) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F site, F(15) is bonded in a linear geometry to one Cu(2) and one Cu(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Cu(3) and one Cu(4) atom. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.712
_cell_length_b   7.712
_cell_length_c   12.192
_cell_angle_alpha   60.128
_cell_angle_beta   60.128
_cell_angle_gamma   28.906
_symmetry_Int_Tables_number   1
_cell_volume   300.553
_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  0.198  0.198  0.833  1.0
  Li  Li1  1  0.658  0.658  0.658  1.0
  Li  Li2  1  0.346  0.346  0.338  1.0
  Li  Li3  1  0.806  0.806  0.167  1.0
  Cu  Cu4  1  0.036  0.036  0.132  1.0
  Cu  Cu5  1  0.138  0.138  0.361  1.0
  Cu  Cu6  1  0.862  0.862  0.639  1.0
  Cu  Cu7  1  0.965  0.965  0.867  1.0
  F  F8  1  0.074  0.074  0.262  1.0
  F  F9  1  0.107  0.107  0.739  1.0
  F  F10  1  0.196  0.196  0.466  1.0
  F  F11  1  0.280  0.280  0.217  1.0
  F  F12  1  0.172  0.172  0.005  1.0
  F  F13  1  0.522  0.522  0.146  1.0
  F  F14  1  0.349  0.349  0.656  1.0
  F  F15  1  0.652  0.652  0.344  1.0
  F  F16  1  0.475  0.475  0.858  1.0
  F  F17  1  0.830  0.830  0.997  1.0
  F  F18  1  0.719  0.719  0.781  1.0
  F  F19  1  0.806  0.806  0.532  1.0
  F  F20  1  0.002  0.002  0.999  1.0
  F  F21  1  0.892  0.892  0.259  1.0
  F  F22  1  0.001  0.001  0.501  1.0
  F  F23  1  0.922  0.922  0.742  1.0
[/CIF]
.
The crystal structure described by LiCuF4 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(2), one F(5), one F(7), and two equivalent F(11) atoms. In the second Li site, Li(2) is bonded to one F(11), one F(12), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Cu(4)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids, and  an edgeedge with one Cu(3)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(6), and two equivalent F(14) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(10), one F(14), one F(8), and two equivalent F(4) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(13), one F(14), one F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the second Cu site, Cu(2) is bonded to one F(1), one F(15), one F(3), one F(4), and two equivalent F(8) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the third Cu site, Cu(3) is bonded to one F(11), one F(12), one F(15), one F(16), and two equivalent F(7) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(2)F6 octahedra,  a cornercorner with one Cu(4)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the fourth Cu site, Cu(4) is bonded to one F(10), one F(13), one F(16), one F(2), and two equivalent F(9) atoms to form CuF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra,  a cornercorner with one Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-8°. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Cu(1) and one Cu(2) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Cu(4) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F site, F(3) is bonded in a water-like geometry to one Li(3) and one Cu(2) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(4), and one Cu(2) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3) and two equivalent Cu(1) atoms. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1) and two equivalent Cu(3) atoms. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(4) and two equivalent Cu(2) atoms. In the ninth F site, F(9) is bonded in a distorted linear geometry to two equivalent Cu(4) atoms. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(4) and one Cu(4) atom. In the eleventh F site, F(11) is bonded to one Li(2), two equivalent Li(1), and one Cu(3) atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one Cu(3) atom. In the thirteenth F site, F(13) is bonded in a linear geometry to one Cu(1) and one Cu(4) atom. In the fourteenth F site, F(14) is bonded to one Li(4), two equivalent Li(3), and one Cu(1) atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F site, F(15) is bonded in a linear geometry to one Cu(2) and one Cu(3) atom. In the sixteenth F site, F(16) is bonded in a linear geometry to one Cu(3) and one Cu(4) atom. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.712
_cell_length_b   7.712
_cell_length_c   12.192
_cell_angle_alpha   60.128
_cell_angle_beta   60.128
_cell_angle_gamma   28.906
_symmetry_Int_Tables_number   1
_cell_volume   300.553
_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  0.198  0.198  0.833  1.0
  Li  Li1  1  0.658  0.658  0.658  1.0
  Li  Li2  1  0.346  0.346  0.338  1.0
  Li  Li3  1  0.806  0.806  0.167  1.0
  Cu  Cu4  1  0.036  0.036  0.132  1.0
  Cu  Cu5  1  0.138  0.138  0.361  1.0
  Cu  Cu6  1  0.862  0.862  0.639  1.0
  Cu  Cu7  1  0.965  0.965  0.867  1.0
  F  F8  1  0.074  0.074  0.262  1.0
  F  F9  1  0.107  0.107  0.739  1.0
  F  F10  1  0.196  0.196  0.466  1.0
  F  F11  1  0.280  0.280  0.217  1.0
  F  F12  1  0.172  0.172  0.005  1.0
  F  F13  1  0.522  0.522  0.146  1.0
  F  F14  1  0.349  0.349  0.656  1.0
  F  F15  1  0.652  0.652  0.344  1.0
  F  F16  1  0.475  0.475  0.858  1.0
  F  F17  1  0.830  0.830  0.997  1.0
  F  F18  1  0.719  0.719  0.781  1.0
  F  F19  1  0.806  0.806  0.532  1.0
  F  F20  1  0.002  0.002  0.999  1.0
  F  F21  1  0.892  0.892  0.259  1.0
  F  F22  1  0.001  0.001  0.501  1.0
  F  F23  1  0.922  0.922  0.742  1.0
[/CIF]
.