The compound described by Ca2Fe2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent O sites. In the first O site, O(1) 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(1)Ca4Fe2 octahedra, corners with four equivalent O(3)Ca2Fe2 tetrahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(2) atoms to form distorted OCa2Fe2 tetrahedra that share corners with eight equivalent O(1)Ca4Fe2 octahedra and corners with two equivalent O(3)Ca2Fe2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-83°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.424
_cell_length_b   8.424
_cell_length_c   8.424
_cell_angle_alpha   142.062
_cell_angle_beta   140.513
_cell_angle_gamma   55.913
_symmetry_Int_Tables_number   1
_cell_volume   231.908
_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  0.922  0.392  0.528  1.0
  Ca  Ca1  1  0.078  0.606  0.470  1.0
  Ca  Ca2  1  0.364  0.892  0.470  1.0
  Ca  Ca3  1  0.636  0.106  0.528  1.0
  Fe  Fe4  1  0.000  0.010  0.010  1.0
  Fe  Fe5  1  0.500  0.510  0.010  1.0
  Fe  Fe6  1  0.681  0.709  0.889  1.0
  Fe  Fe7  1  0.319  0.209  0.028  1.0
  O  O8  1  0.269  0.275  0.513  1.0
  O  O9  1  0.731  0.244  0.006  1.0
  O  O10  1  0.262  0.775  0.006  1.0
  O  O11  1  0.738  0.744  0.513  1.0
  O  O12  1  0.933  0.897  0.111  1.0
  O  O13  1  0.067  0.178  0.964  1.0
  O  O14  1  0.285  0.397  0.964  1.0
  O  O15  1  0.715  0.678  0.111  1.0
  O  O16  1  0.631  0.353  0.484  1.0
  O  O17  1  0.369  0.853  0.722  1.0
[/CIF]
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The compound described by Ca2Fe2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are three inequivalent O sites. In the first O site, O(1) 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(1)Ca4Fe2 octahedra, corners with four equivalent O(3)Ca2Fe2 tetrahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(2) atoms to form distorted OCa2Fe2 tetrahedra that share corners with eight equivalent O(1)Ca4Fe2 octahedra and corners with two equivalent O(3)Ca2Fe2 tetrahedra. The corner-sharing octahedral tilt angles range from 21-83°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.424
_cell_length_b   8.424
_cell_length_c   8.424
_cell_angle_alpha   142.062
_cell_angle_beta   140.513
_cell_angle_gamma   55.913
_symmetry_Int_Tables_number   1
_cell_volume   231.908
_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  0.922  0.392  0.528  1.0
  Ca  Ca1  1  0.078  0.606  0.470  1.0
  Ca  Ca2  1  0.364  0.892  0.470  1.0
  Ca  Ca3  1  0.636  0.106  0.528  1.0
  Fe  Fe4  1  0.000  0.010  0.010  1.0
  Fe  Fe5  1  0.500  0.510  0.010  1.0
  Fe  Fe6  1  0.681  0.709  0.889  1.0
  Fe  Fe7  1  0.319  0.209  0.028  1.0
  O  O8  1  0.269  0.275  0.513  1.0
  O  O9  1  0.731  0.244  0.006  1.0
  O  O10  1  0.262  0.775  0.006  1.0
  O  O11  1  0.738  0.744  0.513  1.0
  O  O12  1  0.933  0.897  0.111  1.0
  O  O13  1  0.067  0.178  0.964  1.0
  O  O14  1  0.285  0.397  0.964  1.0
  O  O15  1  0.715  0.678  0.111  1.0
  O  O16  1  0.631  0.353  0.484  1.0
  O  O17  1  0.369  0.853  0.722  1.0
[/CIF]
.