The crystal structure described by Ca2FeAlO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(3), and four equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Al(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted OCa2Fe2 tetrahedra that share corners with eight equivalent O(2)Ca4Al2 octahedra and corners with two equivalent O(1)Ca2Fe2 tetrahedra. The corner-sharing octahedral tilt angles range from 25-76°. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent O(2)Ca4Al2 octahedra, corners with four equivalent O(1)Ca2Fe2 tetrahedra, edges with two equivalent O(2)Ca4Al2 octahedra, and faces with four equivalent O(2)Ca4Al2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_Ca2AlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.448
_cell_length_c   15.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   435.117
_cell_formula_units_Z   4
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  0.509  0.981  0.105  1.0
  Ca  Ca1  1  0.009  0.519  0.395  1.0
  Ca  Ca2  1  0.491  0.019  0.605  1.0
  Ca  Ca3  1  0.991  0.481  0.895  1.0
  Ca  Ca4  1  0.491  0.019  0.895  1.0
  Ca  Ca5  1  0.991  0.481  0.605  1.0
  Ca  Ca6  1  0.509  0.981  0.395  1.0
  Ca  Ca7  1  0.009  0.519  0.105  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.500  0.500  0.500  1.0
  Al  Al10  1  0.000  0.000  0.500  1.0
  Al  Al11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.052  0.061  0.250  1.0
  Fe  Fe13  1  0.552  0.439  0.250  1.0
  Fe  Fe14  1  0.948  0.939  0.750  1.0
  Fe  Fe15  1  0.448  0.561  0.750  1.0
  O  O16  1  0.418  0.108  0.250  1.0
  O  O17  1  0.918  0.392  0.250  1.0
  O  O18  1  0.582  0.892  0.750  1.0
  O  O19  1  0.082  0.608  0.750  1.0
  O  O20  1  0.748  0.752  0.989  1.0
  O  O21  1  0.248  0.748  0.511  1.0
  O  O22  1  0.252  0.248  0.489  1.0
  O  O23  1  0.752  0.252  0.011  1.0
  O  O24  1  0.252  0.248  0.011  1.0
  O  O25  1  0.752  0.252  0.489  1.0
  O  O26  1  0.748  0.752  0.511  1.0
  O  O27  1  0.248  0.748  0.989  1.0
  O  O28  1  0.985  0.942  0.135  1.0
  O  O29  1  0.485  0.558  0.365  1.0
  O  O30  1  0.015  0.058  0.635  1.0
  O  O31  1  0.515  0.442  0.865  1.0
  O  O32  1  0.015  0.058  0.865  1.0
  O  O33  1  0.515  0.442  0.635  1.0
  O  O34  1  0.985  0.942  0.365  1.0
  O  O35  1  0.485  0.558  0.135  1.0
[/CIF]
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The crystal structure described by Ca2FeAlO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(3), and four equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. Al(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted OCa2Fe2 tetrahedra that share corners with eight equivalent O(2)Ca4Al2 octahedra and corners with two equivalent O(1)Ca2Fe2 tetrahedra. The corner-sharing octahedral tilt angles range from 25-76°. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Al(1) atoms to form distorted OCa4Al2 octahedra that share corners with two equivalent O(2)Ca4Al2 octahedra, corners with four equivalent O(1)Ca2Fe2 tetrahedra, edges with two equivalent O(2)Ca4Al2 octahedra, and faces with four equivalent O(2)Ca4Al2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_Ca2AlFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.448
_cell_length_c   15.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   435.117
_cell_formula_units_Z   4
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  0.509  0.981  0.105  1.0
  Ca  Ca1  1  0.009  0.519  0.395  1.0
  Ca  Ca2  1  0.491  0.019  0.605  1.0
  Ca  Ca3  1  0.991  0.481  0.895  1.0
  Ca  Ca4  1  0.491  0.019  0.895  1.0
  Ca  Ca5  1  0.991  0.481  0.605  1.0
  Ca  Ca6  1  0.509  0.981  0.395  1.0
  Ca  Ca7  1  0.009  0.519  0.105  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.500  0.500  0.500  1.0
  Al  Al10  1  0.000  0.000  0.500  1.0
  Al  Al11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.052  0.061  0.250  1.0
  Fe  Fe13  1  0.552  0.439  0.250  1.0
  Fe  Fe14  1  0.948  0.939  0.750  1.0
  Fe  Fe15  1  0.448  0.561  0.750  1.0
  O  O16  1  0.418  0.108  0.250  1.0
  O  O17  1  0.918  0.392  0.250  1.0
  O  O18  1  0.582  0.892  0.750  1.0
  O  O19  1  0.082  0.608  0.750  1.0
  O  O20  1  0.748  0.752  0.989  1.0
  O  O21  1  0.248  0.748  0.511  1.0
  O  O22  1  0.252  0.248  0.489  1.0
  O  O23  1  0.752  0.252  0.011  1.0
  O  O24  1  0.252  0.248  0.011  1.0
  O  O25  1  0.752  0.252  0.489  1.0
  O  O26  1  0.748  0.752  0.511  1.0
  O  O27  1  0.248  0.748  0.989  1.0
  O  O28  1  0.985  0.942  0.135  1.0
  O  O29  1  0.485  0.558  0.365  1.0
  O  O30  1  0.015  0.058  0.635  1.0
  O  O31  1  0.515  0.442  0.865  1.0
  O  O32  1  0.015  0.058  0.865  1.0
  O  O33  1  0.515  0.442  0.635  1.0
  O  O34  1  0.985  0.942  0.365  1.0
  O  O35  1  0.485  0.558  0.135  1.0
[/CIF]
.