The structure described by Li2FeCuO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra, edges with four equivalent O(1)Li3Fe2Cu octahedra, and edges with eight equivalent O(2)Li3FeCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six equivalent O(2)Li3FeCu2 octahedra, edges with four equivalent O(2)Li3FeCu2 octahedra, and edges with eight equivalent O(1)Li3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.110
_cell_length_c   5.153
_cell_angle_alpha   70.566
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.676
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.757  0.733  1.0
  O  O5  1  0.500  0.254  0.732  1.0
  O  O6  1  0.000  0.243  0.267  1.0
  O  O7  1  0.500  0.746  0.268  1.0
[/CIF]
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The structure described by Li2FeCuO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Cu(1) atom to form OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra, edges with four equivalent O(1)Li3Fe2Cu octahedra, and edges with eight equivalent O(2)Li3FeCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share corners with six equivalent O(2)Li3FeCu2 octahedra, edges with four equivalent O(2)Li3FeCu2 octahedra, and edges with eight equivalent O(1)Li3Fe2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.110
_cell_length_c   5.153
_cell_angle_alpha   70.566
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   73.676
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.757  0.733  1.0
  O  O5  1  0.500  0.254  0.732  1.0
  O  O6  1  0.000  0.243  0.267  1.0
  O  O7  1  0.500  0.746  0.268  1.0
[/CIF]
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