The material structure described by LiCuF3 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(11), one F(12), one F(2), one F(4), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(3)F6 octahedra, edges with two equivalent Cu(4)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Li site, Li(2) is bonded to one F(1), one F(11), one F(12), one F(2), one F(4), and one F(9) atom to form distorted LiF6 octahedra that share corners with four equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(4)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third Li site, Li(3) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and faces with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fourth Li site, Li(4) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and faces with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(10), one F(11), one F(2), one F(3), one F(6), and one F(7) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Li(3)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Cu site, Cu(2) is bonded to one F(1), one F(10), one F(12), one F(3), one F(5), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Li(3)F6 octahedra, corners with four equivalent Cu(4)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Cu site, Cu(3) is bonded to one F(11), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Cu site, Cu(4) is bonded to one F(1), one F(12), one F(4), one F(5), one F(8), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Cu(2), and one Cu(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(1), and one Cu(3) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Cu(1), and one Cu(3) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(2), and one Cu(4) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(3), and one Cu(4) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(1), and one Cu(2) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one Cu(4) atom. is represented by the CIF card [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   5.265
_cell_length_c   8.601
_cell_angle_alpha   89.966
_cell_angle_beta   89.734
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   226.357
_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  0.499  0.998  0.312  1.0
  Li  Li1  1  1.000  0.003  0.331  1.0
  Li  Li2  1  0.492  0.516  0.832  1.0
  Li  Li3  1  0.996  0.497  0.802  1.0
  Cu  Cu4  1  0.001  0.999  0.651  1.0
  Cu  Cu5  1  0.002  1.000  0.005  1.0
  Cu  Cu6  1  0.501  0.499  0.504  1.0
  Cu  Cu7  1  0.501  0.498  0.151  1.0
  F  F8  1  0.222  0.860  0.167  1.0
  F  F9  1  0.222  0.855  0.490  1.0
  F  F10  1  0.182  0.821  0.827  1.0
  F  F11  1  0.682  0.674  0.328  1.0
  F  F12  1  0.720  0.649  0.991  1.0
  F  F13  1  0.722  0.641  0.666  1.0
  F  F14  1  0.278  0.359  0.666  1.0
  F  F15  1  0.282  0.352  0.992  1.0
  F  F16  1  0.319  0.324  0.328  1.0
  F  F17  1  0.822  0.172  0.828  1.0
  F  F18  1  0.780  0.145  0.492  1.0
  F  F19  1  0.777  0.140  0.167  1.0
[/CIF]
.
The material structure described by LiCuF3 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(11), one F(12), one F(2), one F(4), and one F(9) atom to form LiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, edges with two equivalent Cu(3)F6 octahedra, edges with two equivalent Cu(4)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Li site, Li(2) is bonded to one F(1), one F(11), one F(12), one F(2), one F(4), and one F(9) atom to form distorted LiF6 octahedra that share corners with four equivalent Cu(3)F6 octahedra, corners with four equivalent Cu(4)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third Li site, Li(3) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with four equivalent Cu(1)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and faces with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the fourth Li site, Li(4) is bonded to one F(10), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Cu(3)F6 octahedra, corners with two equivalent Cu(4)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra, edges with two equivalent Cu(2)F6 octahedra, and faces with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(10), one F(11), one F(2), one F(3), one F(6), and one F(7) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Li(3)F6 octahedra, corners with four equivalent Cu(3)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Cu site, Cu(2) is bonded to one F(1), one F(10), one F(12), one F(3), one F(5), and one F(8) atom to form CuF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Li(3)F6 octahedra, corners with four equivalent Cu(4)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra, and edges with two equivalent Li(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Cu site, Cu(3) is bonded to one F(11), one F(2), one F(4), one F(6), one F(7), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Cu(4)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Cu site, Cu(4) is bonded to one F(1), one F(12), one F(4), one F(5), one F(8), and one F(9) atom to form CuF6 octahedra that share corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Cu(2)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Cu(3)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(3), and one Cu(4) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), one Cu(2), and one Cu(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(1), and one Cu(3) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Cu(1), and one Cu(3) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(2), and one Cu(4) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(3), and one Cu(4) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cu(1), and one Cu(2) atom. In the eleventh F site, F(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(1), and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Cu(2), and one Cu(4) atom. is represented by the CIF card [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   5.265
_cell_length_c   8.601
_cell_angle_alpha   89.966
_cell_angle_beta   89.734
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   226.357
_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  0.499  0.998  0.312  1.0
  Li  Li1  1  1.000  0.003  0.331  1.0
  Li  Li2  1  0.492  0.516  0.832  1.0
  Li  Li3  1  0.996  0.497  0.802  1.0
  Cu  Cu4  1  0.001  0.999  0.651  1.0
  Cu  Cu5  1  0.002  1.000  0.005  1.0
  Cu  Cu6  1  0.501  0.499  0.504  1.0
  Cu  Cu7  1  0.501  0.498  0.151  1.0
  F  F8  1  0.222  0.860  0.167  1.0
  F  F9  1  0.222  0.855  0.490  1.0
  F  F10  1  0.182  0.821  0.827  1.0
  F  F11  1  0.682  0.674  0.328  1.0
  F  F12  1  0.720  0.649  0.991  1.0
  F  F13  1  0.722  0.641  0.666  1.0
  F  F14  1  0.278  0.359  0.666  1.0
  F  F15  1  0.282  0.352  0.992  1.0
  F  F16  1  0.319  0.324  0.328  1.0
  F  F17  1  0.822  0.172  0.828  1.0
  F  F18  1  0.780  0.145  0.492  1.0
  F  F19  1  0.777  0.140  0.167  1.0
[/CIF]
.