The compound described by Li3Fe2(CuO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. 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(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form distorted OLi3Fe2 square pyramids that share corners with five equivalent O(1)Li3Fe2 square pyramids and edges with four equivalent O(2)Li2Fe2Cu square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(2), and one Cu(2) atom to form distorted OLi2Fe2Cu square pyramids that share corners with five equivalent O(2)Li2Fe2Cu square pyramids and edges with four equivalent O(1)Li3Fe2 square pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.697
_cell_length_c   6.232
_cell_angle_alpha   116.937
_cell_angle_beta   115.799
_cell_angle_gamma   89.919
_symmetry_Int_Tables_number   1
_cell_volume   154.287
_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  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.286  0.282  0.548  1.0
  O  O8  1  0.261  0.735  0.491  1.0
  O  O9  1  0.722  0.186  0.944  1.0
  O  O10  1  0.728  0.763  0.955  1.0
  O  O11  1  0.272  0.237  0.045  1.0
  O  O12  1  0.278  0.814  0.056  1.0
  O  O13  1  0.739  0.265  0.508  1.0
  O  O14  1  0.714  0.718  0.452  1.0
[/CIF]
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The compound described by Li3Fe2(CuO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. 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(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form distorted OLi3Fe2 square pyramids that share corners with five equivalent O(1)Li3Fe2 square pyramids and edges with four equivalent O(2)Li2Fe2Cu square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(2), and one Cu(2) atom to form distorted OLi2Fe2Cu square pyramids that share corners with five equivalent O(2)Li2Fe2Cu square pyramids and edges with four equivalent O(1)Li3Fe2 square pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.697
_cell_length_c   6.232
_cell_angle_alpha   116.937
_cell_angle_beta   115.799
_cell_angle_gamma   89.919
_symmetry_Int_Tables_number   1
_cell_volume   154.287
_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  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.286  0.282  0.548  1.0
  O  O8  1  0.261  0.735  0.491  1.0
  O  O9  1  0.722  0.186  0.944  1.0
  O  O10  1  0.728  0.763  0.955  1.0
  O  O11  1  0.272  0.237  0.045  1.0
  O  O12  1  0.278  0.814  0.056  1.0
  O  O13  1  0.739  0.265  0.508  1.0
  O  O14  1  0.714  0.718  0.452  1.0
[/CIF]
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