The structure described by Li2FeCuO4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.954
_cell_length_c   5.568
_cell_angle_alpha   117.878
_cell_angle_beta   117.878
_cell_angle_gamma   97.214
_symmetry_Int_Tables_number   1
_cell_volume   138.453
_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  0.001  0.499  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.501  0.999  1.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  1.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  1.000  1.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.263  0.737  0.019  1.0
  O  O9  1  0.276  0.203  0.489  1.0
  O  O10  1  0.263  0.737  0.481  1.0
  O  O11  1  0.797  0.724  0.011  1.0
  O  O12  1  0.203  0.276  0.989  1.0
  O  O13  1  0.737  0.263  0.519  1.0
  O  O14  1  0.724  0.797  0.511  1.0
  O  O15  1  0.737  0.263  0.981  1.0
[/CIF]
.
The structure described by Li2FeCuO4 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form a mixture of edge and corner-sharing OLi3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.954
_cell_length_c   5.568
_cell_angle_alpha   117.878
_cell_angle_beta   117.878
_cell_angle_gamma   97.214
_symmetry_Int_Tables_number   1
_cell_volume   138.453
_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  0.001  0.499  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.501  0.999  1.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  1.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  1.000  1.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.263  0.737  0.019  1.0
  O  O9  1  0.276  0.203  0.489  1.0
  O  O10  1  0.263  0.737  0.481  1.0
  O  O11  1  0.797  0.724  0.011  1.0
  O  O12  1  0.203  0.276  0.989  1.0
  O  O13  1  0.737  0.263  0.519  1.0
  O  O14  1  0.724  0.797  0.511  1.0
  O  O15  1  0.737  0.263  0.981  1.0
[/CIF]
.