The compound described by Li5Fe3(CoO5)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 9-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(2), two equivalent Co(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), one Co(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 Co(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 Co(1) and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Co(1), one O(2), and one O(4) atom. Co(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 1-coordinate geometry to one Fe(1), one Co(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(3), two equivalent Li(1), one Co(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom. is represented by the CIF card [CIF]
data_Li5Fe3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.068
_cell_length_b   5.186
_cell_length_c   7.919
_cell_angle_alpha   107.832
_cell_angle_beta   100.983
_cell_angle_gamma   101.441
_symmetry_Int_Tables_number   1
_cell_volume   187.024
_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  0.387  0.086  0.413  1.0
  Li  Li1  1  0.833  0.741  0.772  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.167  0.259  0.228  1.0
  Li  Li4  1  0.613  0.914  0.587  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.906  0.108  0.893  1.0
  Fe  Fe7  1  0.094  0.892  0.107  1.0
  Co  Co8  1  0.734  0.326  0.683  1.0
  Co  Co9  1  0.266  0.674  0.317  1.0
  O  O10  1  0.321  0.385  0.864  1.0
  O  O11  1  0.444  0.817  0.949  1.0
  O  O12  1  0.043  0.222  0.546  1.0
  O  O13  1  0.757  0.004  0.235  1.0
  O  O14  1  0.115  0.570  0.664  1.0
  O  O15  1  0.885  0.430  0.336  1.0
  O  O16  1  0.243  0.996  0.765  1.0
  O  O17  1  0.957  0.778  0.454  1.0
  O  O18  1  0.556  0.183  0.051  1.0
  O  O19  1  0.679  0.615  0.136  1.0
[/CIF]
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The compound described by Li5Fe3(CoO5)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 9-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(2), two equivalent Co(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), one Co(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 Co(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 Co(1) and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Co(1), one O(2), and one O(4) atom. Co(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 1-coordinate geometry to one Fe(1), one Co(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(3), two equivalent Li(1), one Co(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom. is represented by the CIF card [CIF]
data_Li5Fe3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.068
_cell_length_b   5.186
_cell_length_c   7.919
_cell_angle_alpha   107.832
_cell_angle_beta   100.983
_cell_angle_gamma   101.441
_symmetry_Int_Tables_number   1
_cell_volume   187.024
_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  0.387  0.086  0.413  1.0
  Li  Li1  1  0.833  0.741  0.772  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.167  0.259  0.228  1.0
  Li  Li4  1  0.613  0.914  0.587  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.906  0.108  0.893  1.0
  Fe  Fe7  1  0.094  0.892  0.107  1.0
  Co  Co8  1  0.734  0.326  0.683  1.0
  Co  Co9  1  0.266  0.674  0.317  1.0
  O  O10  1  0.321  0.385  0.864  1.0
  O  O11  1  0.444  0.817  0.949  1.0
  O  O12  1  0.043  0.222  0.546  1.0
  O  O13  1  0.757  0.004  0.235  1.0
  O  O14  1  0.115  0.570  0.664  1.0
  O  O15  1  0.885  0.430  0.336  1.0
  O  O16  1  0.243  0.996  0.765  1.0
  O  O17  1  0.957  0.778  0.454  1.0
  O  O18  1  0.556  0.183  0.051  1.0
  O  O19  1  0.679  0.615  0.136  1.0
[/CIF]
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