The compound described by CaFe2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OCa2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.026
_cell_length_b   9.243
_cell_length_c   10.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.886
_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  0.750  0.243  0.344  1.0
  Ca  Ca1  1  0.250  0.757  0.656  1.0
  Ca  Ca2  1  0.750  0.743  0.156  1.0
  Ca  Ca3  1  0.250  0.257  0.844  1.0
  Fe  Fe4  1  0.250  0.420  0.104  1.0
  Fe  Fe5  1  0.750  0.080  0.604  1.0
  Fe  Fe6  1  0.250  0.920  0.396  1.0
  Fe  Fe7  1  0.750  0.580  0.896  1.0
  Fe  Fe8  1  0.750  0.568  0.390  1.0
  Fe  Fe9  1  0.250  0.432  0.610  1.0
  Fe  Fe10  1  0.750  0.068  0.110  1.0
  Fe  Fe11  1  0.250  0.932  0.890  1.0
  O  O12  1  0.250  0.918  0.073  1.0
  O  O13  1  0.750  0.082  0.927  1.0
  O  O14  1  0.250  0.418  0.427  1.0
  O  O15  1  0.750  0.582  0.573  1.0
  O  O16  1  0.250  0.025  0.717  1.0
  O  O17  1  0.750  0.975  0.283  1.0
  O  O18  1  0.250  0.525  0.783  1.0
  O  O19  1  0.750  0.475  0.217  1.0
  O  O20  1  0.250  0.620  0.024  1.0
  O  O21  1  0.750  0.380  0.976  1.0
  O  O22  1  0.250  0.120  0.476  1.0
  O  O23  1  0.750  0.880  0.524  1.0
  O  O24  1  0.750  0.795  0.836  1.0
  O  O25  1  0.250  0.205  0.164  1.0
  O  O26  1  0.250  0.705  0.336  1.0
  O  O27  1  0.750  0.295  0.664  1.0
[/CIF]
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The compound described by CaFe2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OCa2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.026
_cell_length_b   9.243
_cell_length_c   10.723
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.886
_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  0.750  0.243  0.344  1.0
  Ca  Ca1  1  0.250  0.757  0.656  1.0
  Ca  Ca2  1  0.750  0.743  0.156  1.0
  Ca  Ca3  1  0.250  0.257  0.844  1.0
  Fe  Fe4  1  0.250  0.420  0.104  1.0
  Fe  Fe5  1  0.750  0.080  0.604  1.0
  Fe  Fe6  1  0.250  0.920  0.396  1.0
  Fe  Fe7  1  0.750  0.580  0.896  1.0
  Fe  Fe8  1  0.750  0.568  0.390  1.0
  Fe  Fe9  1  0.250  0.432  0.610  1.0
  Fe  Fe10  1  0.750  0.068  0.110  1.0
  Fe  Fe11  1  0.250  0.932  0.890  1.0
  O  O12  1  0.250  0.918  0.073  1.0
  O  O13  1  0.750  0.082  0.927  1.0
  O  O14  1  0.250  0.418  0.427  1.0
  O  O15  1  0.750  0.582  0.573  1.0
  O  O16  1  0.250  0.025  0.717  1.0
  O  O17  1  0.750  0.975  0.283  1.0
  O  O18  1  0.250  0.525  0.783  1.0
  O  O19  1  0.750  0.475  0.217  1.0
  O  O20  1  0.250  0.620  0.024  1.0
  O  O21  1  0.750  0.380  0.976  1.0
  O  O22  1  0.250  0.120  0.476  1.0
  O  O23  1  0.750  0.880  0.524  1.0
  O  O24  1  0.750  0.795  0.836  1.0
  O  O25  1  0.250  0.205  0.164  1.0
  O  O26  1  0.250  0.705  0.336  1.0
  O  O27  1  0.750  0.295  0.664  1.0
[/CIF]
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