The structure described by Ba2Fe3AlO7 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(5), and four equivalent O(7) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(5), one O(7), and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(6), one O(7), and two equivalent O(1) atoms. Al(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Fe(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Fe(2), and one Al(1) atom. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Ba2AlFe3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.682
_cell_length_b   4.493
_cell_length_c   11.075
_cell_angle_alpha   87.034
_cell_angle_beta   87.526
_cell_angle_gamma   88.647
_symmetry_Int_Tables_number   1
_cell_volume   182.754
_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  0.485  0.479  0.183  1.0
  Ba  Ba1  1  0.514  0.522  0.817  1.0
  Al  Al2  1  0.506  0.501  0.501  1.0
  Fe  Fe3  1  0.959  0.960  0.365  1.0
  Fe  Fe4  1  0.045  0.041  0.632  1.0
  Fe  Fe5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.000  0.500  0.001  1.0
  O  O7  1  0.461  0.819  0.393  1.0
  O  O8  1  0.540  0.183  0.607  1.0
  O  O9  1  0.896  0.375  0.395  1.0
  O  O10  1  0.096  0.622  0.600  1.0
  O  O11  1  0.001  0.974  0.181  1.0
  O  O12  1  0.996  0.025  0.823  1.0
[/CIF]
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The structure described by Ba2Fe3AlO7 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(5), and four equivalent O(7) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(5), one O(7), and two equivalent O(3) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(6), one O(7), and two equivalent O(1) atoms. Al(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Fe(3) atoms to form a mixture of corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Fe(2), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(2), one Fe(2), and one Al(1) atom. In the sixth O site, O(6) is bonded to four equivalent Ba(1), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Ba2AlFe3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.682
_cell_length_b   4.493
_cell_length_c   11.075
_cell_angle_alpha   87.034
_cell_angle_beta   87.526
_cell_angle_gamma   88.647
_symmetry_Int_Tables_number   1
_cell_volume   182.754
_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  0.485  0.479  0.183  1.0
  Ba  Ba1  1  0.514  0.522  0.817  1.0
  Al  Al2  1  0.506  0.501  0.501  1.0
  Fe  Fe3  1  0.959  0.960  0.365  1.0
  Fe  Fe4  1  0.045  0.041  0.632  1.0
  Fe  Fe5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.000  0.500  0.001  1.0
  O  O7  1  0.461  0.819  0.393  1.0
  O  O8  1  0.540  0.183  0.607  1.0
  O  O9  1  0.896  0.375  0.395  1.0
  O  O10  1  0.096  0.622  0.600  1.0
  O  O11  1  0.001  0.974  0.181  1.0
  O  O12  1  0.996  0.025  0.823  1.0
[/CIF]
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