The structure described by LiFeCuO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiFeCu2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   6.264
_cell_length_c   6.264
_cell_angle_alpha   52.512
_cell_angle_beta   63.212
_cell_angle_gamma   63.212
_symmetry_Int_Tables_number   1
_cell_volume   151.990
_cell_formula_units_Z   2
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  0.105  0.145  0.145  1.0
  Li  Li1  1  0.895  0.855  0.855  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.256  0.276  0.276  1.0
  O  O7  1  0.238  0.287  0.738  1.0
  O  O8  1  0.238  0.738  0.287  1.0
  O  O9  1  0.692  0.276  0.276  1.0
  O  O10  1  0.308  0.724  0.724  1.0
  O  O11  1  0.762  0.713  0.262  1.0
  O  O12  1  0.762  0.262  0.713  1.0
  O  O13  1  0.744  0.724  0.724  1.0
[/CIF]
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The structure described by LiFeCuO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiFeCu2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   6.264
_cell_length_c   6.264
_cell_angle_alpha   52.512
_cell_angle_beta   63.212
_cell_angle_gamma   63.212
_symmetry_Int_Tables_number   1
_cell_volume   151.990
_cell_formula_units_Z   2
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  0.105  0.145  0.145  1.0
  Li  Li1  1  0.895  0.855  0.855  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.256  0.276  0.276  1.0
  O  O7  1  0.238  0.287  0.738  1.0
  O  O8  1  0.238  0.738  0.287  1.0
  O  O9  1  0.692  0.276  0.276  1.0
  O  O10  1  0.308  0.724  0.724  1.0
  O  O11  1  0.762  0.713  0.262  1.0
  O  O12  1  0.762  0.262  0.713  1.0
  O  O13  1  0.744  0.724  0.724  1.0
[/CIF]
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