The material structure described by LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Cu(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   14.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.595
_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  0.117  0.059  0.583  1.0
  Li  Li1  1  0.941  0.883  0.250  1.0
  Li  Li2  1  0.059  0.941  0.417  1.0
  Li  Li3  1  0.941  0.059  0.917  1.0
  Li  Li4  1  0.059  0.117  0.750  1.0
  Li  Li5  1  0.883  0.941  0.083  1.0
  Cu  Cu6  1  0.572  0.286  0.083  1.0
  Cu  Cu7  1  0.714  0.428  0.750  1.0
  Cu  Cu8  1  0.714  0.286  0.417  1.0
  Cu  Cu9  1  0.286  0.714  0.917  1.0
  Cu  Cu10  1  0.286  0.572  0.250  1.0
  Cu  Cu11  1  0.428  0.714  0.583  1.0
  F  F12  1  0.241  0.241  0.167  1.0
  F  F13  1  0.408  0.299  0.490  1.0
  F  F14  1  0.408  0.110  0.676  1.0
  F  F15  1  0.759  0.759  0.667  1.0
  F  F16  1  0.701  0.592  0.343  1.0
  F  F17  1  0.890  0.592  0.157  1.0
  F  F18  1  0.000  0.759  0.833  1.0
  F  F19  1  0.701  0.110  0.824  1.0
  F  F20  1  0.241  0.000  0.000  1.0
  F  F21  1  0.890  0.299  0.010  1.0
  F  F22  1  0.110  0.701  0.510  1.0
  F  F23  1  0.759  0.000  0.500  1.0
  F  F24  1  0.299  0.890  0.324  1.0
  F  F25  1  0.000  0.241  0.333  1.0
  F  F26  1  0.110  0.408  0.657  1.0
  F  F27  1  0.299  0.408  0.843  1.0
  F  F28  1  0.592  0.890  0.176  1.0
  F  F29  1  0.592  0.701  0.990  1.0
[/CIF]
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The material structure described by LiCuF3 is Ilmenite-like structured and crystallizes in the hexagonal P6_122 space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra, edges with three equivalent Cu(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Cu(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CuF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Cu(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   5.057
_cell_length_c   14.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   323.595
_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  0.117  0.059  0.583  1.0
  Li  Li1  1  0.941  0.883  0.250  1.0
  Li  Li2  1  0.059  0.941  0.417  1.0
  Li  Li3  1  0.941  0.059  0.917  1.0
  Li  Li4  1  0.059  0.117  0.750  1.0
  Li  Li5  1  0.883  0.941  0.083  1.0
  Cu  Cu6  1  0.572  0.286  0.083  1.0
  Cu  Cu7  1  0.714  0.428  0.750  1.0
  Cu  Cu8  1  0.714  0.286  0.417  1.0
  Cu  Cu9  1  0.286  0.714  0.917  1.0
  Cu  Cu10  1  0.286  0.572  0.250  1.0
  Cu  Cu11  1  0.428  0.714  0.583  1.0
  F  F12  1  0.241  0.241  0.167  1.0
  F  F13  1  0.408  0.299  0.490  1.0
  F  F14  1  0.408  0.110  0.676  1.0
  F  F15  1  0.759  0.759  0.667  1.0
  F  F16  1  0.701  0.592  0.343  1.0
  F  F17  1  0.890  0.592  0.157  1.0
  F  F18  1  0.000  0.759  0.833  1.0
  F  F19  1  0.701  0.110  0.824  1.0
  F  F20  1  0.241  0.000  0.000  1.0
  F  F21  1  0.890  0.299  0.010  1.0
  F  F22  1  0.110  0.701  0.510  1.0
  F  F23  1  0.759  0.000  0.500  1.0
  F  F24  1  0.299  0.890  0.324  1.0
  F  F25  1  0.000  0.241  0.333  1.0
  F  F26  1  0.110  0.408  0.657  1.0
  F  F27  1  0.299  0.408  0.843  1.0
  F  F28  1  0.592  0.890  0.176  1.0
  F  F29  1  0.592  0.701  0.990  1.0
[/CIF]
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