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 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 and edges with two equivalent Fe(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 and edges with two equivalent Fe(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 and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. 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), one Fe(2), and one Cu(1) atom to form distorted OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, edges with four equivalent O(2)Li2Fe2Cu square pyramids, edges with two equivalent O(3)LiFeCu2 trigonal pyramids, and edges with two equivalent O(4)LiFeCu2 trigonal pyramids. The corner-sharing octahedra are not tilted. 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, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, edges with four equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(3)LiFeCu2 trigonal pyramid, and  an edgeedge with one O(4)LiFeCu2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Fe(2), one Cu(1), and one Cu(2) atom to form distorted OLiFeCu2 trigonal pyramids that share corners with two equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(2)Li2Fe2Cu square pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, corners with four equivalent O(3)LiFeCu2 trigonal pyramids, edges with two equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(2)Li2Fe2Cu square pyramid, and edges with two equivalent O(4)LiFeCu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 76-78°. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Cu(1), and one Cu(2) atom to form distorted OLiFeCu2 trigonal pyramids that share corners with two equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(2)Li2Fe2Cu square pyramids, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with four equivalent O(4)LiFeCu2 trigonal pyramids, edges with two equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(2)Li2Fe2Cu square pyramid, and edges with two equivalent O(3)LiFeCu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 76-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.127
_cell_length_c   6.115
_cell_angle_alpha   126.261
_cell_angle_beta   55.131
_cell_angle_gamma   99.109
_symmetry_Int_Tables_number   1
_cell_volume   143.601
_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  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.251  0.733  0.016  1.0
  O  O8  1  0.222  0.258  0.520  1.0
  O  O9  1  0.211  0.815  0.519  1.0
  O  O10  1  0.210  0.270  0.973  1.0
  O  O11  1  0.790  0.730  0.027  1.0
  O  O12  1  0.789  0.185  0.481  1.0
  O  O13  1  0.778  0.742  0.480  1.0
  O  O14  1  0.749  0.267  0.984  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 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 and edges with two equivalent Fe(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 and edges with two equivalent Fe(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 and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. 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), one Fe(2), and one Cu(1) atom to form distorted OLi3Fe2Cu octahedra that share corners with six equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, edges with four equivalent O(2)Li2Fe2Cu square pyramids, edges with two equivalent O(3)LiFeCu2 trigonal pyramids, and edges with two equivalent O(4)LiFeCu2 trigonal pyramids. The corner-sharing octahedra are not tilted. 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, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, edges with four equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(3)LiFeCu2 trigonal pyramid, and  an edgeedge with one O(4)LiFeCu2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Fe(2), one Cu(1), and one Cu(2) atom to form distorted OLiFeCu2 trigonal pyramids that share corners with two equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(2)Li2Fe2Cu square pyramids, corners with two equivalent O(4)LiFeCu2 trigonal pyramids, corners with four equivalent O(3)LiFeCu2 trigonal pyramids, edges with two equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(2)Li2Fe2Cu square pyramid, and edges with two equivalent O(4)LiFeCu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 76-78°. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Cu(1), and one Cu(2) atom to form distorted OLiFeCu2 trigonal pyramids that share corners with two equivalent O(1)Li3Fe2Cu octahedra, corners with two equivalent O(2)Li2Fe2Cu square pyramids, corners with two equivalent O(3)LiFeCu2 trigonal pyramids, corners with four equivalent O(4)LiFeCu2 trigonal pyramids, edges with two equivalent O(1)Li3Fe2Cu octahedra,  an edgeedge with one O(2)Li2Fe2Cu square pyramid, and edges with two equivalent O(3)LiFeCu2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 76-78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.021
_cell_length_b   6.127
_cell_length_c   6.115
_cell_angle_alpha   126.261
_cell_angle_beta   55.131
_cell_angle_gamma   99.109
_symmetry_Int_Tables_number   1
_cell_volume   143.601
_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  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.251  0.733  0.016  1.0
  O  O8  1  0.222  0.258  0.520  1.0
  O  O9  1  0.211  0.815  0.519  1.0
  O  O10  1  0.210  0.270  0.973  1.0
  O  O11  1  0.790  0.730  0.027  1.0
  O  O12  1  0.789  0.185  0.481  1.0
  O  O13  1  0.778  0.742  0.480  1.0
  O  O14  1  0.749  0.267  0.984  1.0
[/CIF]
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