The compound described by Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ca2Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.371
_cell_length_b   5.515
_cell_length_c   8.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.942
_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  0.962  0.785  0.500  1.0
  Ca  Ca1  1  0.462  0.215  0.000  1.0
  Ca  Ca2  1  0.557  0.294  0.500  1.0
  Ca  Ca3  1  0.057  0.706  0.000  1.0
  Fe  Fe4  1  0.489  0.748  0.720  1.0
  Fe  Fe5  1  0.989  0.252  0.780  1.0
  Fe  Fe6  1  0.989  0.252  0.220  1.0
  Fe  Fe7  1  0.489  0.748  0.280  1.0
  O  O8  1  0.877  0.294  0.000  1.0
  O  O9  1  0.377  0.706  0.500  1.0
  O  O10  1  0.732  0.027  0.310  1.0
  O  O11  1  0.232  0.973  0.190  1.0
  O  O12  1  0.795  0.526  0.687  1.0
  O  O13  1  0.295  0.474  0.813  1.0
  O  O14  1  0.732  0.027  0.690  1.0
  O  O15  1  0.232  0.973  0.810  1.0
  O  O16  1  0.295  0.474  0.187  1.0
  O  O17  1  0.795  0.526  0.313  1.0
[/CIF]
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The compound described by Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ca2Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.371
_cell_length_b   5.515
_cell_length_c   8.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.942
_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  0.962  0.785  0.500  1.0
  Ca  Ca1  1  0.462  0.215  0.000  1.0
  Ca  Ca2  1  0.557  0.294  0.500  1.0
  Ca  Ca3  1  0.057  0.706  0.000  1.0
  Fe  Fe4  1  0.489  0.748  0.720  1.0
  Fe  Fe5  1  0.989  0.252  0.780  1.0
  Fe  Fe6  1  0.989  0.252  0.220  1.0
  Fe  Fe7  1  0.489  0.748  0.280  1.0
  O  O8  1  0.877  0.294  0.000  1.0
  O  O9  1  0.377  0.706  0.500  1.0
  O  O10  1  0.732  0.027  0.310  1.0
  O  O11  1  0.232  0.973  0.190  1.0
  O  O12  1  0.795  0.526  0.687  1.0
  O  O13  1  0.295  0.474  0.813  1.0
  O  O14  1  0.732  0.027  0.690  1.0
  O  O15  1  0.232  0.973  0.810  1.0
  O  O16  1  0.295  0.474  0.187  1.0
  O  O17  1  0.795  0.526  0.313  1.0
[/CIF]
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