The material described by LiBa2Y2(Fe2O5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(10), one O(3), and one O(9) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(10) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(6), one O(8), two equivalent O(4), and two equivalent O(9) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(3), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), one O(7), one O(8), 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(1), one O(3), one O(9), and two equivalent O(7) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one O(2), one O(4), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(3), and two equivalent O(5) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(2), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to two equivalent Y(2), one Fe(2), and one Fe(3) atom to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-29°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Y(1), one Fe(1), and one Fe(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(2), 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)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, corners with two equivalent O(5)Y2Fe2 trigonal pyramids, and edges with two equivalent O(4)Ba2Y2Fe2 octahedra. In the fifth O site, O(5) is bonded to one Y(1), one Y(2), and two equivalent Fe(4) atoms to form distorted OY2Fe2 trigonal pyramids that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), one Y(1), one Y(2), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), and two equivalent Fe(1) atoms to form OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles are 64°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Y(2), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Ba2LiY2(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   8.867
_cell_length_c   8.122
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.618
_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  0.987  0.551  1.0
  Ba  Ba1  1  0.000  0.105  0.009  1.0
  Li  Li2  1  0.500  0.863  0.977  1.0
  Y  Y3  1  0.000  0.516  0.021  1.0
  Y  Y4  1  0.000  0.525  0.502  1.0
  Fe  Fe5  1  0.500  0.741  0.255  1.0
  Fe  Fe6  1  0.500  0.309  0.736  1.0
  Fe  Fe7  1  0.500  0.317  0.268  1.0
  Fe  Fe8  1  0.500  0.704  0.749  1.0
  O  O9  1  0.500  0.729  0.492  1.0
  O  O10  1  0.500  0.399  0.494  1.0
  O  O11  1  0.500  0.659  0.020  1.0
  O  O12  1  0.500  0.339  0.991  1.0
  O  O13  1  0.000  0.622  0.754  1.0
  O  O14  1  0.000  0.315  0.247  1.0
  O  O15  1  0.000  0.653  0.256  1.0
  O  O16  1  0.000  0.263  0.715  1.0
  O  O17  1  0.500  0.949  0.185  1.0
  O  O18  1  0.500  0.946  0.771  1.0
[/CIF]
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The material described by LiBa2Y2(Fe2O5)2 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(10), one O(3), and one O(9) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(1), and two equivalent O(10) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(6), one O(8), two equivalent O(4), and two equivalent O(9) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(5), one O(6), one O(7), two equivalent O(3), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), one O(7), one O(8), 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(1), one O(3), one O(9), and two equivalent O(7) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one O(2), one O(4), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(3), and two equivalent O(5) atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(2), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to two equivalent Y(2), one Fe(2), and one Fe(3) atom to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-29°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Y(1), one Fe(1), and one Fe(4) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(2), 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)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, corners with two equivalent O(5)Y2Fe2 trigonal pyramids, and edges with two equivalent O(4)Ba2Y2Fe2 octahedra. In the fifth O site, O(5) is bonded to one Y(1), one Y(2), and two equivalent Fe(4) atoms to form distorted OY2Fe2 trigonal pyramids that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(2), one Y(1), one Y(2), and two equivalent Fe(3) atoms. In the seventh O site, O(7) is bonded to one Y(1), one Y(2), and two equivalent Fe(1) atoms to form OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(2)Y2Fe2 tetrahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and corners with two equivalent O(5)Y2Fe2 trigonal pyramids. The corner-sharing octahedral tilt angles are 64°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Y(2), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one Fe(4) atom. is represented by the CIF card [CIF]
data_Ba2LiY2(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   8.867
_cell_length_c   8.122
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   278.618
_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  0.987  0.551  1.0
  Ba  Ba1  1  0.000  0.105  0.009  1.0
  Li  Li2  1  0.500  0.863  0.977  1.0
  Y  Y3  1  0.000  0.516  0.021  1.0
  Y  Y4  1  0.000  0.525  0.502  1.0
  Fe  Fe5  1  0.500  0.741  0.255  1.0
  Fe  Fe6  1  0.500  0.309  0.736  1.0
  Fe  Fe7  1  0.500  0.317  0.268  1.0
  Fe  Fe8  1  0.500  0.704  0.749  1.0
  O  O9  1  0.500  0.729  0.492  1.0
  O  O10  1  0.500  0.399  0.494  1.0
  O  O11  1  0.500  0.659  0.020  1.0
  O  O12  1  0.500  0.339  0.991  1.0
  O  O13  1  0.000  0.622  0.754  1.0
  O  O14  1  0.000  0.315  0.247  1.0
  O  O15  1  0.000  0.653  0.256  1.0
  O  O16  1  0.000  0.263  0.715  1.0
  O  O17  1  0.500  0.949  0.185  1.0
  O  O18  1  0.500  0.946  0.771  1.0
[/CIF]
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