The material described by LiBa2Y2(Fe2O5)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one O(3), and two equivalent O(8) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Li(1), one O(4), one O(6), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. Y(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(5) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(6) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Y(1), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), one Fe(2), and one Fe(3) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(2)Ba2Y2Fe2 octahedra, faces with two equivalent O(4)Ba2Y2Fe2 octahedra, and faces with two equivalent O(6)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(1), two equivalent Y(1), and two equivalent Fe(4) atoms to form distorted OLiY2Fe2 trigonal bipyramids that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with four equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, and  an edgeedge with one O(6)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 8-72°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(3) atoms to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(6)Ba2Y2Fe2 octahedra,  an edgeedge with one O(5)Y2Fe2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O site, O(5) is bonded to two equivalent Y(1) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(6)Ba2Y2Fe2 octahedra, corners with four equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, and  an edgeedge with one O(4)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-68°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(2) atoms to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(6)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, edges with two equivalent O(4)Ba2Y2Fe2 octahedra,  an edgeedge with one O(3)LiY2Fe2 trigonal bipyramid, and faces with four equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Li(1), four equivalent Ba(1), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Ba2LiY2(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.932
_cell_length_b   8.474
_cell_length_c   8.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.816
_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
  Ba  Ba0  1  0.000  0.075  0.483  1.0
  Ba  Ba1  1  0.000  0.075  0.017  1.0
  Li  Li2  1  0.000  0.875  0.750  1.0
  Y  Y3  1  0.000  0.514  0.006  1.0
  Y  Y4  1  0.000  0.514  0.494  1.0
  Fe  Fe5  1  0.500  0.742  0.250  1.0
  Fe  Fe6  1  0.500  0.305  0.750  1.0
  Fe  Fe7  1  0.500  0.319  0.250  1.0
  Fe  Fe8  1  0.500  0.695  0.750  1.0
  O  O9  1  0.500  0.656  0.488  1.0
  O  O10  1  0.500  0.316  0.497  1.0
  O  O11  1  0.500  0.656  0.012  1.0
  O  O12  1  0.500  0.316  0.003  1.0
  O  O13  1  0.000  0.655  0.750  1.0
  O  O14  1  0.000  0.330  0.250  1.0
  O  O15  1  0.000  0.670  0.250  1.0
  O  O16  1  0.000  0.313  0.750  1.0
  O  O17  1  0.500  0.968  0.250  1.0
  O  O18  1  0.500  0.958  0.750  1.0
[/CIF]
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The material described by LiBa2Y2(Fe2O5)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one O(3), and two equivalent O(8) atoms. Ba(1) is bonded in a 9-coordinate geometry to one Li(1), one O(4), one O(6), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. Y(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(5) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(6) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Y(1), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), one Fe(2), and one Fe(3) atom to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(2)Ba2Y2Fe2 octahedra, faces with two equivalent O(4)Ba2Y2Fe2 octahedra, and faces with two equivalent O(6)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(1), two equivalent Y(1), and two equivalent Fe(4) atoms to form distorted OLiY2Fe2 trigonal bipyramids that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with four equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, and  an edgeedge with one O(6)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 8-72°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(3) atoms to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, edges with two equivalent O(6)Ba2Y2Fe2 octahedra,  an edgeedge with one O(5)Y2Fe2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O site, O(5) is bonded to two equivalent Y(1) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(6)Ba2Y2Fe2 octahedra, corners with four equivalent O(2)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, corners with two equivalent O(3)LiY2Fe2 trigonal bipyramids, and  an edgeedge with one O(4)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-68°. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(2) atoms to form distorted OBa2Y2Fe2 octahedra that share corners with two equivalent O(6)Ba2Y2Fe2 octahedra, corners with two equivalent O(5)Y2Fe2 tetrahedra, edges with two equivalent O(4)Ba2Y2Fe2 octahedra,  an edgeedge with one O(3)LiY2Fe2 trigonal bipyramid, and faces with four equivalent O(2)Ba2Y2Fe2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Li(1), four equivalent Ba(1), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Ba2LiY2(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.932
_cell_length_b   8.474
_cell_length_c   8.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.816
_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
  Ba  Ba0  1  0.000  0.075  0.483  1.0
  Ba  Ba1  1  0.000  0.075  0.017  1.0
  Li  Li2  1  0.000  0.875  0.750  1.0
  Y  Y3  1  0.000  0.514  0.006  1.0
  Y  Y4  1  0.000  0.514  0.494  1.0
  Fe  Fe5  1  0.500  0.742  0.250  1.0
  Fe  Fe6  1  0.500  0.305  0.750  1.0
  Fe  Fe7  1  0.500  0.319  0.250  1.0
  Fe  Fe8  1  0.500  0.695  0.750  1.0
  O  O9  1  0.500  0.656  0.488  1.0
  O  O10  1  0.500  0.316  0.497  1.0
  O  O11  1  0.500  0.656  0.012  1.0
  O  O12  1  0.500  0.316  0.003  1.0
  O  O13  1  0.000  0.655  0.750  1.0
  O  O14  1  0.000  0.330  0.250  1.0
  O  O15  1  0.000  0.670  0.250  1.0
  O  O16  1  0.000  0.313  0.750  1.0
  O  O17  1  0.500  0.968  0.250  1.0
  O  O18  1  0.500  0.958  0.750  1.0
[/CIF]
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