The crystal structure described by Li5Fe3(CuO5)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 2-coordinate geometry to one Li(3), two equivalent Cu(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Cu(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cu(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Li(2), one Cu(1), one O(1), one O(2), and one O(4) atom. Cu(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), one Fe(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), and one O(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one O(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Cu(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), one O(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Cu(1), one O(3), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.133
_cell_length_c   7.902
_cell_angle_alpha   108.760
_cell_angle_beta   102.210
_cell_angle_gamma   100.006
_symmetry_Int_Tables_number   1
_cell_volume   185.410
_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  0.384  0.074  0.414  1.0
  Li  Li1  1  0.830  0.732  0.776  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.170  0.268  0.224  1.0
  Li  Li4  1  0.616  0.926  0.586  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.916  0.119  0.886  1.0
  Fe  Fe7  1  0.084  0.881  0.114  1.0
  Cu  Cu8  1  0.718  0.317  0.690  1.0
  Cu  Cu9  1  0.282  0.683  0.310  1.0
  O  O10  1  0.325  0.383  0.862  1.0
  O  O11  1  0.444  0.821  0.945  1.0
  O  O12  1  0.047  0.224  0.545  1.0
  O  O13  1  0.767  0.016  0.233  1.0
  O  O14  1  0.125  0.573  0.662  1.0
  O  O15  1  0.875  0.427  0.338  1.0
  O  O16  1  0.233  0.984  0.767  1.0
  O  O17  1  0.953  0.776  0.455  1.0
  O  O18  1  0.556  0.179  0.055  1.0
  O  O19  1  0.675  0.617  0.138  1.0
[/CIF]
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The crystal structure described by Li5Fe3(CuO5)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 2-coordinate geometry to one Li(3), two equivalent Cu(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Cu(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Cu(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Li(2), one Cu(1), one O(1), one O(2), and one O(4) atom. Cu(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Fe(1), one Fe(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), and one O(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one O(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Cu(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), one O(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Cu(1), one O(3), and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.133
_cell_length_c   7.902
_cell_angle_alpha   108.760
_cell_angle_beta   102.210
_cell_angle_gamma   100.006
_symmetry_Int_Tables_number   1
_cell_volume   185.410
_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  0.384  0.074  0.414  1.0
  Li  Li1  1  0.830  0.732  0.776  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.170  0.268  0.224  1.0
  Li  Li4  1  0.616  0.926  0.586  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.916  0.119  0.886  1.0
  Fe  Fe7  1  0.084  0.881  0.114  1.0
  Cu  Cu8  1  0.718  0.317  0.690  1.0
  Cu  Cu9  1  0.282  0.683  0.310  1.0
  O  O10  1  0.325  0.383  0.862  1.0
  O  O11  1  0.444  0.821  0.945  1.0
  O  O12  1  0.047  0.224  0.545  1.0
  O  O13  1  0.767  0.016  0.233  1.0
  O  O14  1  0.125  0.573  0.662  1.0
  O  O15  1  0.875  0.427  0.338  1.0
  O  O16  1  0.233  0.984  0.767  1.0
  O  O17  1  0.953  0.776  0.455  1.0
  O  O18  1  0.556  0.179  0.055  1.0
  O  O19  1  0.675  0.617  0.138  1.0
[/CIF]
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