The material described by Ba2MgYFe3O8 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(8), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(8), and four equivalent O(7) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing MgO4 tetrahedra. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to one O(7), two equivalent O(3), and two equivalent O(8) atoms to form corner-sharing FeO5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(7), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded to two equivalent Y(1) and two equivalent Fe(3) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(7)Ba4Fe2 octahedra and corners with four equivalent O(6)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form distorted OBa4Fe2 octahedra that share corners with four equivalent O(7)Ba4Fe2 octahedra, corners with four equivalent O(8)Ba4Fe2 octahedra, corners with two equivalent O(6)Y2Fe2 tetrahedra, edges with four equivalent O(7)Ba4Fe2 octahedra, and faces with two equivalent O(8)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the eighth O site, O(8) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms to form a mixture of face, corner, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-61°. is represented by the CIF card [CIF]
data_Ba2YMgFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.664
_cell_length_b   4.163
_cell_length_c   15.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.330
_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  0.103  1.0
  Ba  Ba1  1  0.500  0.500  0.834  1.0
  Y  Y2  1  0.500  0.500  0.576  1.0
  Mg  Mg3  1  0.500  0.500  0.383  1.0
  Fe  Fe4  1  0.000  0.000  0.282  1.0
  Fe  Fe5  1  0.000  0.000  0.955  1.0
  Fe  Fe6  1  0.000  0.000  0.691  1.0
  O  O7  1  0.000  0.500  0.454  1.0
  O  O8  1  0.500  0.000  0.335  1.0
  O  O9  1  0.500  0.000  0.985  1.0
  O  O10  1  0.000  0.000  0.160  1.0
  O  O11  1  0.000  0.500  0.665  1.0
  O  O12  1  0.500  0.000  0.621  1.0
  O  O13  1  0.000  0.000  0.824  1.0
  O  O14  1  0.000  0.500  0.966  1.0
[/CIF]
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The material described by Ba2MgYFe3O8 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(8), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(8), and four equivalent O(7) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing MgO4 tetrahedra. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to one O(7), two equivalent O(3), and two equivalent O(8) atoms to form corner-sharing FeO5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(7), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing FeO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent Fe(3) atoms. In the sixth O site, O(6) is bonded to two equivalent Y(1) and two equivalent Fe(3) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(7)Ba4Fe2 octahedra and corners with four equivalent O(6)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form distorted OBa4Fe2 octahedra that share corners with four equivalent O(7)Ba4Fe2 octahedra, corners with four equivalent O(8)Ba4Fe2 octahedra, corners with two equivalent O(6)Y2Fe2 tetrahedra, edges with four equivalent O(7)Ba4Fe2 octahedra, and faces with two equivalent O(8)Ba4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the eighth O site, O(8) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(2) atoms to form a mixture of face, corner, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-61°. is represented by the CIF card [CIF]
data_Ba2YMgFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.664
_cell_length_b   4.163
_cell_length_c   15.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.330
_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  0.103  1.0
  Ba  Ba1  1  0.500  0.500  0.834  1.0
  Y  Y2  1  0.500  0.500  0.576  1.0
  Mg  Mg3  1  0.500  0.500  0.383  1.0
  Fe  Fe4  1  0.000  0.000  0.282  1.0
  Fe  Fe5  1  0.000  0.000  0.955  1.0
  Fe  Fe6  1  0.000  0.000  0.691  1.0
  O  O7  1  0.000  0.500  0.454  1.0
  O  O8  1  0.500  0.000  0.335  1.0
  O  O9  1  0.500  0.000  0.985  1.0
  O  O10  1  0.000  0.000  0.160  1.0
  O  O11  1  0.000  0.500  0.665  1.0
  O  O12  1  0.500  0.000  0.621  1.0
  O  O13  1  0.000  0.000  0.824  1.0
  O  O14  1  0.000  0.500  0.966  1.0
[/CIF]
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