The compound described by LiCuF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. There are two 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 distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.691
_cell_length_b   5.534
_cell_length_c   10.071
_cell_angle_alpha   90.000
_cell_angle_beta   89.970
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.445
_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  0.000  0.500  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  1.000  0.819  0.250  1.0
  Cu  Cu5  1  0.000  0.181  0.750  1.0
  Cu  Cu6  1  0.500  0.319  0.250  1.0
  Cu  Cu7  1  0.500  0.681  0.750  1.0
  F  F8  1  0.181  0.804  0.086  1.0
  F  F9  1  0.181  0.196  0.585  1.0
  F  F10  1  0.243  0.563  0.321  1.0
  F  F11  1  0.244  0.437  0.821  1.0
  F  F12  1  0.256  0.063  0.321  1.0
  F  F13  1  0.257  0.937  0.821  1.0
  F  F14  1  0.319  0.304  0.086  1.0
  F  F15  1  0.319  0.696  0.586  1.0
  F  F16  1  0.681  0.304  0.414  1.0
  F  F17  1  0.681  0.696  0.914  1.0
  F  F18  1  0.744  0.063  0.179  1.0
  F  F19  1  0.743  0.937  0.679  1.0
  F  F20  1  0.757  0.563  0.179  1.0
  F  F21  1  0.756  0.437  0.679  1.0
  F  F22  1  0.819  0.196  0.915  1.0
  F  F23  1  0.819  0.804  0.414  1.0
[/CIF]
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The compound described by LiCuF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form CuF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. There are two 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 distorted trigonal planar geometry to one Li(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.691
_cell_length_b   5.534
_cell_length_c   10.071
_cell_angle_alpha   90.000
_cell_angle_beta   89.970
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.445
_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  0.000  0.500  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  1.000  0.819  0.250  1.0
  Cu  Cu5  1  0.000  0.181  0.750  1.0
  Cu  Cu6  1  0.500  0.319  0.250  1.0
  Cu  Cu7  1  0.500  0.681  0.750  1.0
  F  F8  1  0.181  0.804  0.086  1.0
  F  F9  1  0.181  0.196  0.585  1.0
  F  F10  1  0.243  0.563  0.321  1.0
  F  F11  1  0.244  0.437  0.821  1.0
  F  F12  1  0.256  0.063  0.321  1.0
  F  F13  1  0.257  0.937  0.821  1.0
  F  F14  1  0.319  0.304  0.086  1.0
  F  F15  1  0.319  0.696  0.586  1.0
  F  F16  1  0.681  0.304  0.414  1.0
  F  F17  1  0.681  0.696  0.914  1.0
  F  F18  1  0.744  0.063  0.179  1.0
  F  F19  1  0.743  0.937  0.679  1.0
  F  F20  1  0.757  0.563  0.179  1.0
  F  F21  1  0.756  0.437  0.679  1.0
  F  F22  1  0.819  0.196  0.915  1.0
  F  F23  1  0.819  0.804  0.414  1.0
[/CIF]
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