The compound described by La3Al(FeO3)4 crystallizes in the monoclinic Pm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-48°. Al(1) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form distorted AlO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(1), one Fe(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one La(2), one La(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(3), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_La3Al(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.979
_cell_length_b   5.466
_cell_length_c   5.566
_cell_angle_alpha   86.553
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.318
_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
  La  La0  1  0.000  0.012  0.951  1.0
  La  La1  1  0.500  0.510  0.546  1.0
  La  La2  1  0.500  0.988  0.033  1.0
  Al  Al3  1  0.000  0.513  0.482  1.0
  Fe  Fe4  1  0.245  0.510  0.025  1.0
  Fe  Fe5  1  0.758  0.001  0.490  1.0
  Fe  Fe6  1  0.755  0.510  0.025  1.0
  Fe  Fe7  1  0.242  0.001  0.490  1.0
  O  O8  1  0.226  0.176  0.168  1.0
  O  O9  1  0.834  0.328  0.645  1.0
  O  O10  1  0.727  0.804  0.802  1.0
  O  O11  1  0.309  0.712  0.292  1.0
  O  O12  1  0.273  0.804  0.802  1.0
  O  O13  1  0.691  0.712  0.292  1.0
  O  O14  1  0.774  0.176  0.168  1.0
  O  O15  1  0.166  0.328  0.645  1.0
  O  O16  1  0.000  0.552  0.139  1.0
  O  O17  1  0.000  0.847  0.520  1.0
  O  O18  1  0.500  0.432  0.972  1.0
  O  O19  1  0.500  0.081  0.513  1.0
[/CIF]
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The compound described by La3Al(FeO3)4 crystallizes in the monoclinic Pm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-48°. Al(1) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form distorted AlO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-73°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(1), one Fe(2), and one Al(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one La(2), one La(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(3), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(3), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_La3Al(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.979
_cell_length_b   5.466
_cell_length_c   5.566
_cell_angle_alpha   86.553
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.318
_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
  La  La0  1  0.000  0.012  0.951  1.0
  La  La1  1  0.500  0.510  0.546  1.0
  La  La2  1  0.500  0.988  0.033  1.0
  Al  Al3  1  0.000  0.513  0.482  1.0
  Fe  Fe4  1  0.245  0.510  0.025  1.0
  Fe  Fe5  1  0.758  0.001  0.490  1.0
  Fe  Fe6  1  0.755  0.510  0.025  1.0
  Fe  Fe7  1  0.242  0.001  0.490  1.0
  O  O8  1  0.226  0.176  0.168  1.0
  O  O9  1  0.834  0.328  0.645  1.0
  O  O10  1  0.727  0.804  0.802  1.0
  O  O11  1  0.309  0.712  0.292  1.0
  O  O12  1  0.273  0.804  0.802  1.0
  O  O13  1  0.691  0.712  0.292  1.0
  O  O14  1  0.774  0.176  0.168  1.0
  O  O15  1  0.166  0.328  0.645  1.0
  O  O16  1  0.000  0.552  0.139  1.0
  O  O17  1  0.000  0.847  0.520  1.0
  O  O18  1  0.500  0.432  0.972  1.0
  O  O19  1  0.500  0.081  0.513  1.0
[/CIF]
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