The crystal structure described by LiCuF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms. Cu(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to 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(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   7.196
_cell_length_c   7.371
_cell_angle_alpha   78.846
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.140
_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  0.756  0.850  0.854  1.0
  Li  Li1  1  0.744  0.350  0.854  1.0
  Li  Li2  1  0.256  0.650  0.146  1.0
  Li  Li3  1  0.244  0.150  0.146  1.0
  Cu  Cu4  1  0.250  0.693  0.677  1.0
  Cu  Cu5  1  0.250  0.193  0.677  1.0
  Cu  Cu6  1  0.750  0.807  0.323  1.0
  Cu  Cu7  1  0.750  0.307  0.323  1.0
  F  F8  1  0.431  0.694  0.903  1.0
  F  F9  1  0.069  0.194  0.903  1.0
  F  F10  1  0.939  0.601  0.808  1.0
  F  F11  1  0.097  0.942  0.685  1.0
  F  F12  1  0.561  0.101  0.808  1.0
  F  F13  1  0.403  0.442  0.685  1.0
  F  F14  1  0.579  0.806  0.559  1.0
  F  F15  1  0.921  0.306  0.559  1.0
  F  F16  1  0.079  0.694  0.441  1.0
  F  F17  1  0.421  0.194  0.441  1.0
  F  F18  1  0.597  0.558  0.315  1.0
  F  F19  1  0.439  0.899  0.192  1.0
  F  F20  1  0.903  0.058  0.315  1.0
  F  F21  1  0.061  0.399  0.192  1.0
  F  F22  1  0.931  0.806  0.097  1.0
  F  F23  1  0.569  0.306  0.097  1.0
[/CIF]
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The crystal structure described by LiCuF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms. Cu(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to 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(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   7.196
_cell_length_c   7.371
_cell_angle_alpha   78.846
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.140
_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  0.756  0.850  0.854  1.0
  Li  Li1  1  0.744  0.350  0.854  1.0
  Li  Li2  1  0.256  0.650  0.146  1.0
  Li  Li3  1  0.244  0.150  0.146  1.0
  Cu  Cu4  1  0.250  0.693  0.677  1.0
  Cu  Cu5  1  0.250  0.193  0.677  1.0
  Cu  Cu6  1  0.750  0.807  0.323  1.0
  Cu  Cu7  1  0.750  0.307  0.323  1.0
  F  F8  1  0.431  0.694  0.903  1.0
  F  F9  1  0.069  0.194  0.903  1.0
  F  F10  1  0.939  0.601  0.808  1.0
  F  F11  1  0.097  0.942  0.685  1.0
  F  F12  1  0.561  0.101  0.808  1.0
  F  F13  1  0.403  0.442  0.685  1.0
  F  F14  1  0.579  0.806  0.559  1.0
  F  F15  1  0.921  0.306  0.559  1.0
  F  F16  1  0.079  0.694  0.441  1.0
  F  F17  1  0.421  0.194  0.441  1.0
  F  F18  1  0.597  0.558  0.315  1.0
  F  F19  1  0.439  0.899  0.192  1.0
  F  F20  1  0.903  0.058  0.315  1.0
  F  F21  1  0.061  0.399  0.192  1.0
  F  F22  1  0.931  0.806  0.097  1.0
  F  F23  1  0.569  0.306  0.097  1.0
[/CIF]
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