The material structure described by Li2Fe3CuO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form OLi2Fe2Cu square pyramids that share corners with five equivalent O(1)Li2Fe2Cu square pyramids and edges with four equivalent O(3)Li2Fe3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with five equivalent O(3)Li2Fe3 square pyramids and edges with four equivalent O(1)Li2Fe2Cu square pyramids. is represented by the CIF card [CIF]
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.924
_cell_length_c   5.925
_cell_angle_alpha   60.139
_cell_angle_beta   60.817
_cell_angle_gamma   90.651
_symmetry_Int_Tables_number   1
_cell_volume   149.078
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  1.000  0.500  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.000  1.000  1.000  1.0
  O  O6  1  0.212  0.228  0.017  1.0
  O  O7  1  0.210  0.738  0.042  1.0
  O  O8  1  0.210  0.252  0.528  1.0
  O  O9  1  0.221  0.738  0.517  1.0
  O  O10  1  0.779  0.262  0.483  1.0
  O  O11  1  0.790  0.748  0.472  1.0
  O  O12  1  0.790  0.262  0.958  1.0
  O  O13  1  0.788  0.772  0.983  1.0
[/CIF]
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The material structure described by Li2Fe3CuO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Cu(1) atom to form OLi2Fe2Cu square pyramids that share corners with five equivalent O(1)Li2Fe2Cu square pyramids and edges with four equivalent O(3)Li2Fe3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with five equivalent O(3)Li2Fe3 square pyramids and edges with four equivalent O(1)Li2Fe2Cu square pyramids. is represented by the CIF card [CIF]
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.924
_cell_length_c   5.925
_cell_angle_alpha   60.139
_cell_angle_beta   60.817
_cell_angle_gamma   90.651
_symmetry_Int_Tables_number   1
_cell_volume   149.078
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  1.000  1.000  0.500  1.0
  Fe  Fe3  1  1.000  0.500  1.000  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.000  1.000  1.000  1.0
  O  O6  1  0.212  0.228  0.017  1.0
  O  O7  1  0.210  0.738  0.042  1.0
  O  O8  1  0.210  0.252  0.528  1.0
  O  O9  1  0.221  0.738  0.517  1.0
  O  O10  1  0.779  0.262  0.483  1.0
  O  O11  1  0.790  0.748  0.472  1.0
  O  O12  1  0.790  0.262  0.958  1.0
  O  O13  1  0.788  0.772  0.983  1.0
[/CIF]
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