The structure described by CaFe2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. 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 corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   5.279
_cell_length_c   11.428
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.242
_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  0.750  0.867  0.250  1.0
  Ca  Ca1  1  0.250  0.133  0.750  1.0
  Fe  Fe2  1  0.250  0.413  0.100  1.0
  Fe  Fe3  1  0.750  0.587  0.900  1.0
  Fe  Fe4  1  0.750  0.587  0.600  1.0
  Fe  Fe5  1  0.250  0.413  0.400  1.0
  O  O6  1  0.750  0.436  0.750  1.0
  O  O7  1  0.250  0.565  0.250  1.0
  O  O8  1  0.750  0.570  0.073  1.0
  O  O9  1  0.250  0.430  0.927  1.0
  O  O10  1  0.750  0.570  0.427  1.0
  O  O11  1  0.250  0.430  0.573  1.0
  O  O12  1  0.250  0.082  0.349  1.0
  O  O13  1  0.750  0.918  0.651  1.0
  O  O14  1  0.750  0.918  0.849  1.0
  O  O15  1  0.250  0.082  0.151  1.0
[/CIF]
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The structure described by CaFe2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. 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 corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   5.279
_cell_length_c   11.428
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.242
_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  0.750  0.867  0.250  1.0
  Ca  Ca1  1  0.250  0.133  0.750  1.0
  Fe  Fe2  1  0.250  0.413  0.100  1.0
  Fe  Fe3  1  0.750  0.587  0.900  1.0
  Fe  Fe4  1  0.750  0.587  0.600  1.0
  Fe  Fe5  1  0.250  0.413  0.400  1.0
  O  O6  1  0.750  0.436  0.750  1.0
  O  O7  1  0.250  0.565  0.250  1.0
  O  O8  1  0.750  0.570  0.073  1.0
  O  O9  1  0.250  0.430  0.927  1.0
  O  O10  1  0.750  0.570  0.427  1.0
  O  O11  1  0.250  0.430  0.573  1.0
  O  O12  1  0.250  0.082  0.349  1.0
  O  O13  1  0.750  0.918  0.651  1.0
  O  O14  1  0.750  0.918  0.849  1.0
  O  O15  1  0.250  0.082  0.151  1.0
[/CIF]
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