The material described by LiCuOF crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with six equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form distorted FLi4Cu2 octahedra that share corners with six equivalent F(1)Li4Cu2 octahedra, edges with four equivalent F(1)Li4Cu2 octahedra, and edges with eight equivalent O(1)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiCuOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.794
_cell_length_b   2.794
_cell_length_c   4.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   38.955
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by LiCuOF crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, and edges with eight equivalent Cu(1)O4F2 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with six equivalent Cu(1)O4F2 octahedra, edges with four equivalent Cu(1)O4F2 octahedra, and edges with eight equivalent Li(1)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to two equivalent Li(1) and four equivalent Cu(1) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(1)Li2Cu4 octahedra, edges with four equivalent O(1)Li2Cu4 octahedra, and edges with eight equivalent F(1)Li4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Li(1) and two equivalent Cu(1) atoms to form distorted FLi4Cu2 octahedra that share corners with six equivalent F(1)Li4Cu2 octahedra, edges with four equivalent F(1)Li4Cu2 octahedra, and edges with eight equivalent O(1)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiCuOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.794
_cell_length_b   2.794
_cell_length_c   4.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   38.955
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.500  0.500  0.000  1.0
  F  F3  1  0.000  0.000  0.500  1.0
[/CIF]
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