The compound described by BaFe4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with nine equivalent Fe(1)O4 trigonal pyramids, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 trigonal pyramids that share corners with three equivalent Al(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, corners with nine equivalent Fe(1)O4 trigonal pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Fe(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   5.934
_cell_length_c   10.181
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   310.511
_cell_formula_units_Z   2
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  0.667  0.333  0.499  1.0
  Ba  Ba1  1  0.333  0.667  0.999  1.0
  Al  Al2  1  0.667  0.333  0.881  1.0
  Al  Al3  1  0.333  0.667  0.381  1.0
  Fe  Fe4  1  0.810  0.190  0.184  1.0
  Fe  Fe5  1  0.619  0.810  0.684  1.0
  Fe  Fe6  1  0.190  0.381  0.684  1.0
  Fe  Fe7  1  0.809  0.619  0.184  1.0
  Fe  Fe8  1  0.381  0.190  0.184  1.0
  Fe  Fe9  1  0.190  0.810  0.684  1.0
  Fe  Fe10  1  1.000  1.000  0.429  1.0
  Fe  Fe11  1  1.000  1.000  0.929  1.0
  O  O12  1  0.824  0.176  0.995  1.0
  O  O13  1  0.647  0.824  0.495  1.0
  O  O14  1  0.176  0.353  0.495  1.0
  O  O15  1  0.824  0.647  0.995  1.0
  O  O16  1  0.353  0.176  0.995  1.0
  O  O17  1  0.176  0.824  0.495  1.0
  O  O18  1  0.000  0.000  0.744  1.0
  O  O19  1  1.000  1.000  0.244  1.0
  O  O20  1  0.488  0.512  0.281  1.0
  O  O21  1  0.976  0.488  0.781  1.0
  O  O22  1  0.512  0.024  0.781  1.0
  O  O23  1  0.488  0.976  0.281  1.0
  O  O24  1  0.512  0.488  0.781  1.0
  O  O25  1  0.024  0.512  0.281  1.0
[/CIF]
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The compound described by BaFe4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Fe(2)O4 tetrahedra, edges with nine equivalent Fe(1)O4 trigonal pyramids, and faces with four equivalent Al(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 trigonal pyramids that share corners with three equivalent Al(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-59°. In the second Fe site, Fe(2) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra, corners with six equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Fe(2)O4 tetrahedra, corners with nine equivalent Fe(1)O4 trigonal pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Fe(1), one Fe(2), and one Al(1) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Fe(2) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1), two equivalent Fe(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   5.934
_cell_length_c   10.181
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   310.511
_cell_formula_units_Z   2
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  0.667  0.333  0.499  1.0
  Ba  Ba1  1  0.333  0.667  0.999  1.0
  Al  Al2  1  0.667  0.333  0.881  1.0
  Al  Al3  1  0.333  0.667  0.381  1.0
  Fe  Fe4  1  0.810  0.190  0.184  1.0
  Fe  Fe5  1  0.619  0.810  0.684  1.0
  Fe  Fe6  1  0.190  0.381  0.684  1.0
  Fe  Fe7  1  0.809  0.619  0.184  1.0
  Fe  Fe8  1  0.381  0.190  0.184  1.0
  Fe  Fe9  1  0.190  0.810  0.684  1.0
  Fe  Fe10  1  1.000  1.000  0.429  1.0
  Fe  Fe11  1  1.000  1.000  0.929  1.0
  O  O12  1  0.824  0.176  0.995  1.0
  O  O13  1  0.647  0.824  0.495  1.0
  O  O14  1  0.176  0.353  0.495  1.0
  O  O15  1  0.824  0.647  0.995  1.0
  O  O16  1  0.353  0.176  0.995  1.0
  O  O17  1  0.176  0.824  0.495  1.0
  O  O18  1  0.000  0.000  0.744  1.0
  O  O19  1  1.000  1.000  0.244  1.0
  O  O20  1  0.488  0.512  0.281  1.0
  O  O21  1  0.976  0.488  0.781  1.0
  O  O22  1  0.512  0.024  0.781  1.0
  O  O23  1  0.488  0.976  0.281  1.0
  O  O24  1  0.512  0.488  0.781  1.0
  O  O25  1  0.024  0.512  0.281  1.0
[/CIF]
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