The crystal structure described by Li3Fe(CuO2)4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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 Cu(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(3) atoms to form OLi3FeCu2 octahedra that share corners with six equivalent O(1)Li3FeCu2 octahedra, edges with four equivalent O(3)Li2Cu4 octahedra, and edges with eight equivalent O(2)Li2FeCu3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Cu(1), one Cu(2), and one Cu(3) atom to form OLi2FeCu3 octahedra that share corners with six equivalent O(2)Li2FeCu3 octahedra, edges with four equivalent O(3)Li2Cu4 octahedra, edges with four equivalent O(2)Li2FeCu3 octahedra, and edges with four equivalent O(1)Li3FeCu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(3)Li2Cu4 octahedra, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with eight equivalent O(2)Li2FeCu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Fe(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   5.876
_cell_angle_alpha   61.014
_cell_angle_beta   61.014
_cell_angle_gamma   59.792
_symmetry_Int_Tables_number   1
_cell_volume   148.909
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.740  0.740  0.772  1.0
  O  O9  1  0.729  0.262  0.746  1.0
  O  O10  1  0.262  0.729  0.746  1.0
  O  O11  1  0.225  0.225  0.787  1.0
  O  O12  1  0.775  0.775  0.213  1.0
  O  O13  1  0.738  0.271  0.254  1.0
  O  O14  1  0.271  0.738  0.254  1.0
  O  O15  1  0.260  0.260  0.228  1.0
[/CIF]
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The crystal structure described by Li3Fe(CuO2)4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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 Cu(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Cu site, Cu(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with two equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(1), and two equivalent Cu(3) atoms to form OLi3FeCu2 octahedra that share corners with six equivalent O(1)Li3FeCu2 octahedra, edges with four equivalent O(3)Li2Cu4 octahedra, and edges with eight equivalent O(2)Li2FeCu3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Cu(1), one Cu(2), and one Cu(3) atom to form OLi2FeCu3 octahedra that share corners with six equivalent O(2)Li2FeCu3 octahedra, edges with four equivalent O(3)Li2Cu4 octahedra, edges with four equivalent O(2)Li2FeCu3 octahedra, and edges with four equivalent O(1)Li3FeCu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(3)Li2Cu4 octahedra, edges with four equivalent O(1)Li3FeCu2 octahedra, and edges with eight equivalent O(2)Li2FeCu3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Fe(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   5.876
_cell_angle_alpha   61.014
_cell_angle_beta   61.014
_cell_angle_gamma   59.792
_symmetry_Int_Tables_number   1
_cell_volume   148.909
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.740  0.740  0.772  1.0
  O  O9  1  0.729  0.262  0.746  1.0
  O  O10  1  0.262  0.729  0.746  1.0
  O  O11  1  0.225  0.225  0.787  1.0
  O  O12  1  0.775  0.775  0.213  1.0
  O  O13  1  0.738  0.271  0.254  1.0
  O  O14  1  0.271  0.738  0.254  1.0
  O  O15  1  0.260  0.260  0.228  1.0
[/CIF]
.