The material structure described by Ca2FeAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Fe2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 14-89°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(3)Ca4Fe2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Fe2 octahedra, and faces with four equivalent O(3)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.437
_cell_length_b   5.686
_cell_length_c   8.237
_cell_angle_alpha   110.192
_cell_angle_beta   109.271
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.749
_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
  Ca  Ca0  1  0.882  0.859  0.780  1.0
  Ca  Ca1  1  0.602  0.579  0.220  1.0
  Ca  Ca2  1  0.102  0.141  0.220  1.0
  Ca  Ca3  1  0.382  0.421  0.780  1.0
  Al  Al4  1  0.712  0.173  0.500  1.0
  Al  Al5  1  0.212  0.827  0.500  1.0
  Fe  Fe6  1  0.504  0.000  0.000  1.0
  Fe  Fe7  1  0.004  0.500  0.000  1.0
  O  O8  1  0.383  0.103  0.500  1.0
  O  O9  1  0.883  0.897  0.500  1.0
  O  O10  1  0.387  0.783  0.706  1.0
  O  O11  1  0.681  0.217  0.294  1.0
  O  O12  1  0.887  0.423  0.706  1.0
  O  O13  1  0.181  0.577  0.294  1.0
  O  O14  1  0.766  0.761  0.028  1.0
  O  O15  1  0.738  0.239  0.972  1.0
  O  O16  1  0.238  0.233  0.972  1.0
  O  O17  1  0.266  0.767  0.028  1.0
[/CIF]
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The material structure described by Ca2FeAlO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa2Al2 tetrahedra that share corners with eight equivalent O(3)Ca4Fe2 octahedra and corners with two equivalent O(1)Ca2Al2 tetrahedra. The corner-sharing octahedral tilt angles range from 14-89°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Al(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(3)Ca4Fe2 octahedra, corners with four equivalent O(1)Ca2Al2 tetrahedra, edges with two equivalent O(3)Ca4Fe2 octahedra, and faces with four equivalent O(3)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.437
_cell_length_b   5.686
_cell_length_c   8.237
_cell_angle_alpha   110.192
_cell_angle_beta   109.271
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.749
_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
  Ca  Ca0  1  0.882  0.859  0.780  1.0
  Ca  Ca1  1  0.602  0.579  0.220  1.0
  Ca  Ca2  1  0.102  0.141  0.220  1.0
  Ca  Ca3  1  0.382  0.421  0.780  1.0
  Al  Al4  1  0.712  0.173  0.500  1.0
  Al  Al5  1  0.212  0.827  0.500  1.0
  Fe  Fe6  1  0.504  0.000  0.000  1.0
  Fe  Fe7  1  0.004  0.500  0.000  1.0
  O  O8  1  0.383  0.103  0.500  1.0
  O  O9  1  0.883  0.897  0.500  1.0
  O  O10  1  0.387  0.783  0.706  1.0
  O  O11  1  0.681  0.217  0.294  1.0
  O  O12  1  0.887  0.423  0.706  1.0
  O  O13  1  0.181  0.577  0.294  1.0
  O  O14  1  0.766  0.761  0.028  1.0
  O  O15  1  0.738  0.239  0.972  1.0
  O  O16  1  0.238  0.233  0.972  1.0
  O  O17  1  0.266  0.767  0.028  1.0
[/CIF]
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