The material structure described by Ba2Mg3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), two equivalent Mg(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg3Tl2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   3.891
_cell_length_c   21.340
_cell_angle_alpha   95.231
_cell_angle_beta   95.231
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.473
_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  0.158  0.158  0.315  1.0
  Ba  Ba1  1  0.842  0.842  0.685  1.0
  Mg  Mg2  1  0.075  0.075  0.150  1.0
  Mg  Mg3  1  0.925  0.925  0.850  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.723  0.723  0.445  1.0
  Tl  Tl6  1  0.277  0.277  0.555  1.0
  Fe  Fe7  1  0.535  0.535  0.069  1.0
  Fe  Fe8  1  0.396  0.396  0.791  1.0
  Fe  Fe9  1  0.604  0.604  0.209  1.0
  Fe  Fe10  1  0.465  0.465  0.931  1.0
  O  O11  1  0.397  0.897  0.795  1.0
  O  O12  1  0.534  0.034  0.068  1.0
  O  O13  1  0.225  0.225  0.451  1.0
  O  O14  1  0.966  0.466  0.932  1.0
  O  O15  1  0.775  0.775  0.549  1.0
  O  O16  1  0.103  0.603  0.205  1.0
  O  O17  1  0.603  0.103  0.205  1.0
  O  O18  1  0.329  0.329  0.658  1.0
  O  O19  1  0.897  0.397  0.795  1.0
  O  O20  1  0.034  0.534  0.068  1.0
  O  O21  1  0.466  0.966  0.932  1.0
  O  O22  1  0.671  0.671  0.342  1.0
[/CIF]
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The material structure described by Ba2Mg3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), two equivalent Mg(1), and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mg3Tl2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   3.891
_cell_length_c   21.340
_cell_angle_alpha   95.231
_cell_angle_beta   95.231
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.473
_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  0.158  0.158  0.315  1.0
  Ba  Ba1  1  0.842  0.842  0.685  1.0
  Mg  Mg2  1  0.075  0.075  0.150  1.0
  Mg  Mg3  1  0.925  0.925  0.850  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.723  0.723  0.445  1.0
  Tl  Tl6  1  0.277  0.277  0.555  1.0
  Fe  Fe7  1  0.535  0.535  0.069  1.0
  Fe  Fe8  1  0.396  0.396  0.791  1.0
  Fe  Fe9  1  0.604  0.604  0.209  1.0
  Fe  Fe10  1  0.465  0.465  0.931  1.0
  O  O11  1  0.397  0.897  0.795  1.0
  O  O12  1  0.534  0.034  0.068  1.0
  O  O13  1  0.225  0.225  0.451  1.0
  O  O14  1  0.966  0.466  0.932  1.0
  O  O15  1  0.775  0.775  0.549  1.0
  O  O16  1  0.103  0.603  0.205  1.0
  O  O17  1  0.603  0.103  0.205  1.0
  O  O18  1  0.329  0.329  0.658  1.0
  O  O19  1  0.897  0.397  0.795  1.0
  O  O20  1  0.034  0.534  0.068  1.0
  O  O21  1  0.466  0.966  0.932  1.0
  O  O22  1  0.671  0.671  0.342  1.0
[/CIF]
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