The material described by Li2Fe(CoO3)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(1), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   10.122
_cell_length_c   5.012
_cell_angle_alpha   89.549
_cell_angle_beta   59.609
_cell_angle_gamma   89.107
_symmetry_Int_Tables_number   1
_cell_volume   221.897
_cell_formula_units_Z   2
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  0.161  0.749  0.503  1.0
  Li  Li1  1  0.336  0.251  0.503  1.0
  Li  Li2  1  0.662  0.749  0.499  1.0
  Li  Li3  1  0.839  0.251  0.499  1.0
  Fe  Fe4  1  0.499  0.500  0.002  1.0
  Fe  Fe5  1  0.999  0.000  0.002  1.0
  Co  Co6  1  0.165  0.500  0.670  1.0
  Co  Co7  1  0.667  0.000  0.667  1.0
  Co  Co8  1  0.339  0.000  0.323  1.0
  Co  Co9  1  0.836  0.500  0.328  1.0
  O  O10  1  0.149  0.597  0.006  1.0
  O  O11  1  0.348  0.097  0.992  1.0
  O  O12  1  0.660  0.903  0.992  1.0
  O  O13  1  0.845  0.403  0.006  1.0
  O  O14  1  0.971  0.891  0.362  1.0
  O  O15  1  0.151  0.396  0.352  1.0
  O  O16  1  0.497  0.604  0.352  1.0
  O  O17  1  0.667  0.109  0.362  1.0
  O  O18  1  0.001  0.103  0.647  1.0
  O  O19  1  0.352  0.897  0.647  1.0
  O  O20  1  0.511  0.398  0.643  1.0
  O  O21  1  0.846  0.602  0.643  1.0
[/CIF]
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The material described by Li2Fe(CoO3)2 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Fe(1)O6 octahedra and edges with three equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Co(1), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Co(2), and one Co(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), one Co(2), and one Co(3) atom to form a mixture of edge and corner-sharing OLi2FeCo2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), one Co(1), and one Co(4) atom to form a mixture of distorted edge and corner-sharing OLi2FeCo2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   10.122
_cell_length_c   5.012
_cell_angle_alpha   89.549
_cell_angle_beta   59.609
_cell_angle_gamma   89.107
_symmetry_Int_Tables_number   1
_cell_volume   221.897
_cell_formula_units_Z   2
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  0.161  0.749  0.503  1.0
  Li  Li1  1  0.336  0.251  0.503  1.0
  Li  Li2  1  0.662  0.749  0.499  1.0
  Li  Li3  1  0.839  0.251  0.499  1.0
  Fe  Fe4  1  0.499  0.500  0.002  1.0
  Fe  Fe5  1  0.999  0.000  0.002  1.0
  Co  Co6  1  0.165  0.500  0.670  1.0
  Co  Co7  1  0.667  0.000  0.667  1.0
  Co  Co8  1  0.339  0.000  0.323  1.0
  Co  Co9  1  0.836  0.500  0.328  1.0
  O  O10  1  0.149  0.597  0.006  1.0
  O  O11  1  0.348  0.097  0.992  1.0
  O  O12  1  0.660  0.903  0.992  1.0
  O  O13  1  0.845  0.403  0.006  1.0
  O  O14  1  0.971  0.891  0.362  1.0
  O  O15  1  0.151  0.396  0.352  1.0
  O  O16  1  0.497  0.604  0.352  1.0
  O  O17  1  0.667  0.109  0.362  1.0
  O  O18  1  0.001  0.103  0.647  1.0
  O  O19  1  0.352  0.897  0.647  1.0
  O  O20  1  0.511  0.398  0.643  1.0
  O  O21  1  0.846  0.602  0.643  1.0
[/CIF]
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