The material structure described by Ba2MgYFe3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(1) and eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(3), and four equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMgFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.016
_cell_length_b   4.016
_cell_length_c   13.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.049
_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  0.500  0.500  0.145  1.0
  Ba  Ba1  1  0.500  0.500  0.855  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.317  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.683  1.0
  O  O7  1  0.000  0.500  0.400  1.0
  O  O8  1  0.500  0.000  0.400  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.000  0.000  0.169  1.0
  O  O11  1  0.000  0.500  0.600  1.0
  O  O12  1  0.500  0.000  0.600  1.0
  O  O13  1  0.000  0.000  0.831  1.0
  O  O14  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ba2MgYFe3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(1) and eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Mg(1), one O(3), and four equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMgFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.016
_cell_length_b   4.016
_cell_length_c   13.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.049
_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  0.500  0.500  0.145  1.0
  Ba  Ba1  1  0.500  0.500  0.855  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.317  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.683  1.0
  O  O7  1  0.000  0.500  0.400  1.0
  O  O8  1  0.500  0.000  0.400  1.0
  O  O9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.000  0.000  0.169  1.0
  O  O11  1  0.000  0.500  0.600  1.0
  O  O12  1  0.500  0.000  0.600  1.0
  O  O13  1  0.000  0.000  0.831  1.0
  O  O14  1  0.000  0.500  0.000  1.0
[/CIF]
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