The crystal structure described by Ba2MgY2(Fe2O5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(10) and two equivalent O(2) 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. Mg(1) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(9) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(9), and two equivalent O(7) atoms. In the second Fe site, Fe(2) is bonded in a 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 square co-planar 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 to two equivalent Y(2), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OY2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(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(7)Y2Fe2 tetrahedra and edges with two equivalent O(4)Ba2Y2Fe2 octahedra. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Y(1), one Y(2), and two equivalent Fe(4) atoms. 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 distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and edges with two equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Y(1), one Y(2), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Y2Mg(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.030
_cell_length_b   9.088
_cell_length_c   7.832
_cell_angle_alpha   86.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.467
_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  0.033  0.534  1.0
  Ba  Ba1  1  0.000  0.132  0.031  1.0
  Y  Y2  1  0.000  0.536  0.001  1.0
  Y  Y3  1  0.000  0.498  0.499  1.0
  Mg  Mg4  1  0.500  0.863  0.979  1.0
  Fe  Fe5  1  0.500  0.723  0.278  1.0
  Fe  Fe6  1  0.500  0.316  0.751  1.0
  Fe  Fe7  1  0.500  0.321  0.269  1.0
  Fe  Fe8  1  0.500  0.712  0.704  1.0
  O  O9  1  0.500  0.593  0.495  1.0
  O  O10  1  0.500  0.250  0.512  1.0
  O  O11  1  0.500  0.654  0.990  1.0
  O  O12  1  0.500  0.332  0.009  1.0
  O  O13  1  0.000  0.677  0.726  1.0
  O  O14  1  0.000  0.356  0.257  1.0
  O  O15  1  0.000  0.674  0.251  1.0
  O  O16  1  0.000  0.353  0.757  1.0
  O  O17  1  0.500  0.960  0.189  1.0
  O  O18  1  0.500  0.959  0.758  1.0
[/CIF]
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The crystal structure described by Ba2MgY2(Fe2O5)2 crystallizes in the monoclinic Pm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(10) and two equivalent O(2) 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. Mg(1) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(9) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(9), and two equivalent O(7) atoms. In the second Fe site, Fe(2) is bonded in a 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 square co-planar 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 to two equivalent Y(2), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OY2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(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(7)Y2Fe2 tetrahedra and edges with two equivalent O(4)Ba2Y2Fe2 octahedra. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Y(1), one Y(2), and two equivalent Fe(4) atoms. 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 distorted OY2Fe2 tetrahedra that share corners with two equivalent O(4)Ba2Y2Fe2 octahedra, corners with two equivalent O(7)Y2Fe2 tetrahedra, and edges with two equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Y(1), one Y(2), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(1), and one Fe(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Y2Mg(Fe2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.030
_cell_length_b   9.088
_cell_length_c   7.832
_cell_angle_alpha   86.989
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.467
_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  0.033  0.534  1.0
  Ba  Ba1  1  0.000  0.132  0.031  1.0
  Y  Y2  1  0.000  0.536  0.001  1.0
  Y  Y3  1  0.000  0.498  0.499  1.0
  Mg  Mg4  1  0.500  0.863  0.979  1.0
  Fe  Fe5  1  0.500  0.723  0.278  1.0
  Fe  Fe6  1  0.500  0.316  0.751  1.0
  Fe  Fe7  1  0.500  0.321  0.269  1.0
  Fe  Fe8  1  0.500  0.712  0.704  1.0
  O  O9  1  0.500  0.593  0.495  1.0
  O  O10  1  0.500  0.250  0.512  1.0
  O  O11  1  0.500  0.654  0.990  1.0
  O  O12  1  0.500  0.332  0.009  1.0
  O  O13  1  0.000  0.677  0.726  1.0
  O  O14  1  0.000  0.356  0.257  1.0
  O  O15  1  0.000  0.674  0.251  1.0
  O  O16  1  0.000  0.353  0.757  1.0
  O  O17  1  0.500  0.960  0.189  1.0
  O  O18  1  0.500  0.959  0.758  1.0
[/CIF]
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