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 Cu(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Cu(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to 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 distorted linear geometry to two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Cu(1), one O(1), one O(2), one O(3), and one O(4) atom. Cu(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(2), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(2), one Fe(2), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Fe(2), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and two equivalent Cu(1) atoms. 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  0.798  0.488  0.414  1.0
  Li  Li1  1  0.607  0.509  0.776  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.393  0.491  0.224  1.0
  Li  Li4  1  0.202  0.512  0.586  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.802  0.005  0.886  1.0
  Fe  Fe7  1  0.198  0.995  0.114  1.0
  Cu  Cu8  1  0.407  0.006  0.690  1.0
  Cu  Cu9  1  0.593  0.994  0.310  1.0
  O  O10  1  0.187  0.245  0.862  1.0
  O  O11  1  0.390  0.767  0.945  1.0
  O  O12  1  0.591  0.768  0.545  1.0
  O  O13  1  1.000  0.249  0.233  1.0
  O  O14  1  0.786  0.235  0.662  1.0
  O  O15  1  0.214  0.765  0.338  1.0
  O  O16  1  0.000  0.751  0.767  1.0
  O  O17  1  0.409  0.232  0.455  1.0
  O  O18  1  0.610  0.233  0.055  1.0
  O  O19  1  0.813  0.755  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 Cu(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Cu(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to 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 distorted linear geometry to two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Cu(1), one O(1), one O(2), one O(3), and one O(4) atom. Cu(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(2), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(2), one Fe(2), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Fe(2), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and two equivalent Cu(1) atoms. 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  0.798  0.488  0.414  1.0
  Li  Li1  1  0.607  0.509  0.776  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.393  0.491  0.224  1.0
  Li  Li4  1  0.202  0.512  0.586  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.802  0.005  0.886  1.0
  Fe  Fe7  1  0.198  0.995  0.114  1.0
  Cu  Cu8  1  0.407  0.006  0.690  1.0
  Cu  Cu9  1  0.593  0.994  0.310  1.0
  O  O10  1  0.187  0.245  0.862  1.0
  O  O11  1  0.390  0.767  0.945  1.0
  O  O12  1  0.591  0.768  0.545  1.0
  O  O13  1  1.000  0.249  0.233  1.0
  O  O14  1  0.786  0.235  0.662  1.0
  O  O15  1  0.214  0.765  0.338  1.0
  O  O16  1  0.000  0.751  0.767  1.0
  O  O17  1  0.409  0.232  0.455  1.0
  O  O18  1  0.610  0.233  0.055  1.0
  O  O19  1  0.813  0.755  0.138  1.0
[/CIF]
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