The material structure described by LiY2(FeO2)4 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiFe4O4 tetrahedra that share corners with four equivalent Y(1)O4 tetrahedra. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form YO4 tetrahedra that share corners with four equivalent Li(1)Fe4O4 tetrahedra. In the second Y site, Y(2) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Li(1), one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Li(1), one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(1), and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(1), and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_LiY2(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.471
_cell_length_c   6.564
_cell_angle_alpha   59.756
_cell_angle_beta   58.589
_cell_angle_gamma   59.677
_symmetry_Int_Tables_number   1
_cell_volume   194.305
_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  0.876  0.875  0.876  1.0
  Y  Y1  1  0.629  0.629  0.629  1.0
  Y  Y2  1  0.370  0.369  0.370  1.0
  Fe  Fe3  1  0.012  0.469  0.012  1.0
  Fe  Fe4  1  0.013  0.009  0.012  1.0
  Fe  Fe5  1  0.470  0.010  0.005  1.0
  Fe  Fe6  1  0.005  0.010  0.470  1.0
  O  O7  1  0.216  0.769  0.773  1.0
  O  O8  1  0.231  0.232  0.781  1.0
  O  O9  1  0.228  0.781  0.228  1.0
  O  O10  1  0.236  0.233  0.236  1.0
  O  O11  1  0.773  0.769  0.216  1.0
  O  O12  1  0.781  0.232  0.231  1.0
  O  O13  1  0.774  0.216  0.774  1.0
  O  O14  1  0.762  0.771  0.762  1.0
[/CIF]
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The material structure described by LiY2(FeO2)4 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiFe4O4 tetrahedra that share corners with four equivalent Y(1)O4 tetrahedra. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form YO4 tetrahedra that share corners with four equivalent Li(1)Fe4O4 tetrahedra. In the second Y site, Y(2) is bonded in a tetrahedral geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Li(1), one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Li(1), one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(2), and two equivalent Fe(3) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Y(2), one Fe(1), and two equivalent Fe(3) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(2), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Y(1), one Fe(1), and two equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_LiY2(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.471
_cell_length_c   6.564
_cell_angle_alpha   59.756
_cell_angle_beta   58.589
_cell_angle_gamma   59.677
_symmetry_Int_Tables_number   1
_cell_volume   194.305
_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  0.876  0.875  0.876  1.0
  Y  Y1  1  0.629  0.629  0.629  1.0
  Y  Y2  1  0.370  0.369  0.370  1.0
  Fe  Fe3  1  0.012  0.469  0.012  1.0
  Fe  Fe4  1  0.013  0.009  0.012  1.0
  Fe  Fe5  1  0.470  0.010  0.005  1.0
  Fe  Fe6  1  0.005  0.010  0.470  1.0
  O  O7  1  0.216  0.769  0.773  1.0
  O  O8  1  0.231  0.232  0.781  1.0
  O  O9  1  0.228  0.781  0.228  1.0
  O  O10  1  0.236  0.233  0.236  1.0
  O  O11  1  0.773  0.769  0.216  1.0
  O  O12  1  0.781  0.232  0.231  1.0
  O  O13  1  0.774  0.216  0.774  1.0
  O  O14  1  0.762  0.771  0.762  1.0
[/CIF]
.