The compound described by Li2Fe(CuO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Cu(1)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 range from 4-13°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)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 one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CuO6 octahedra that share corners with five equivalent Li(1)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 range from 5-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share  a cornercorner with one O(1)Li3FeCu2 octahedra, corners with four equivalent O(3)Li2Cu3 square pyramids, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with four equivalent O(3)Li2Cu3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Cu(1) atoms to form OLi2Cu3 square pyramids that share corners with four equivalent O(1)Li3FeCu2 octahedra, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with four equivalent O(3)Li2Cu3 square pyramids. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_Li2Fe(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.611
_cell_length_b   6.611
_cell_length_c   5.969
_cell_angle_alpha   75.667
_cell_angle_beta   75.667
_cell_angle_gamma   25.921
_symmetry_Int_Tables_number   1
_cell_volume   110.286
_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  0.836  0.836  0.819  1.0
  Li  Li1  1  0.164  0.164  0.181  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.836  0.836  0.337  1.0
  Cu  Cu4  1  0.164  0.164  0.663  1.0
  O  O5  1  0.664  0.664  0.900  1.0
  O  O6  1  0.995  0.995  0.221  1.0
  O  O7  1  0.322  0.322  0.573  1.0
  O  O8  1  0.005  0.005  0.779  1.0
  O  O9  1  0.336  0.336  0.100  1.0
  O  O10  1  0.678  0.678  0.427  1.0
[/CIF]
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The compound described by Li2Fe(CuO3)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with five equivalent Cu(1)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 range from 4-13°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)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 one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CuO6 octahedra that share corners with five equivalent Li(1)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 range from 5-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Cu(1) atoms to form OLi3FeCu2 octahedra that share  a cornercorner with one O(1)Li3FeCu2 octahedra, corners with four equivalent O(3)Li2Cu3 square pyramids, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with four equivalent O(3)Li2Cu3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Cu(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Cu(1) atoms to form OLi2Cu3 square pyramids that share corners with four equivalent O(1)Li3FeCu2 octahedra, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with four equivalent O(3)Li2Cu3 square pyramids. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_Li2Fe(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.611
_cell_length_b   6.611
_cell_length_c   5.969
_cell_angle_alpha   75.667
_cell_angle_beta   75.667
_cell_angle_gamma   25.921
_symmetry_Int_Tables_number   1
_cell_volume   110.286
_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  0.836  0.836  0.819  1.0
  Li  Li1  1  0.164  0.164  0.181  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.836  0.836  0.337  1.0
  Cu  Cu4  1  0.164  0.164  0.663  1.0
  O  O5  1  0.664  0.664  0.900  1.0
  O  O6  1  0.995  0.995  0.221  1.0
  O  O7  1  0.322  0.322  0.573  1.0
  O  O8  1  0.005  0.005  0.779  1.0
  O  O9  1  0.336  0.336  0.100  1.0
  O  O10  1  0.678  0.678  0.427  1.0
[/CIF]
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