The structure described by Ca2Fe3O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) 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(3) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Fe(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Ca2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   6.081
_cell_length_c   6.335
_cell_angle_alpha   118.673
_cell_angle_beta   106.839
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   161.904
_cell_formula_units_Z   1
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  0.660  0.722  0.444  1.0
  Ca  Ca1  1  0.340  0.278  0.556  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  1.000  0.739  0.000  1.0
  Fe  Fe4  1  1.000  0.261  1.000  1.0
  O  O5  1  0.020  0.387  0.775  1.0
  O  O6  1  0.980  0.612  0.225  1.0
  O  O7  1  0.097  0.902  0.803  1.0
  O  O8  1  0.903  0.098  0.197  1.0
  O  O9  1  0.403  0.319  0.206  1.0
  O  O10  1  0.403  0.887  0.206  1.0
  O  O11  1  0.597  0.113  0.794  1.0
  O  O12  1  0.597  0.682  0.794  1.0
[/CIF]
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The structure described by Ca2Fe3O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) 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(3) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing FeO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Fe(1), and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_Ca2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   6.081
_cell_length_c   6.335
_cell_angle_alpha   118.673
_cell_angle_beta   106.839
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   161.904
_cell_formula_units_Z   1
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  0.660  0.722  0.444  1.0
  Ca  Ca1  1  0.340  0.278  0.556  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  1.000  0.739  0.000  1.0
  Fe  Fe4  1  1.000  0.261  1.000  1.0
  O  O5  1  0.020  0.387  0.775  1.0
  O  O6  1  0.980  0.612  0.225  1.0
  O  O7  1  0.097  0.902  0.803  1.0
  O  O8  1  0.903  0.098  0.197  1.0
  O  O9  1  0.403  0.319  0.206  1.0
  O  O10  1  0.403  0.887  0.206  1.0
  O  O11  1  0.597  0.113  0.794  1.0
  O  O12  1  0.597  0.682  0.794  1.0
[/CIF]
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