The material described by Ca(Fe2O3)4 crystallizes in the monoclinic P2 space group. Ca(1) is bonded in a distorted trigonal planar geometry to one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OCaFe3 tetrahedra that share  a cornercorner with one O(2)CaFe3 tetrahedra,  a cornercorner with one O(3)Fe5 trigonal bipyramid,  a cornercorner with one O(4)Fe4 trigonal pyramid, corners with two equivalent O(8)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe6 pentagonal pyramid,  an edgeedge with one O(3)Fe5 trigonal bipyramid, and  an edgeedge with one O(4)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(4), and two equivalent Fe(3) atoms to form distorted OFe5 trigonal bipyramids that share  a cornercorner with one O(2)CaFe3 tetrahedra, corners with three equivalent O(4)Fe4 trigonal pyramids, edges with two equivalent O(5)Fe6 pentagonal pyramids,  an edgeedge with one O(2)CaFe3 tetrahedra,  an edgeedge with one O(3)Fe5 trigonal bipyramid,  an edgeedge with one O(4)Fe4 trigonal pyramid, and  an edgeedge with one O(8)Fe4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(4) atoms to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(2)CaFe3 tetrahedra, corners with three equivalent O(3)Fe5 trigonal bipyramids,  a cornercorner with one O(8)Fe4 trigonal pyramid,  an edgeedge with one O(5)Fe6 pentagonal pyramid,  an edgeedge with one O(2)CaFe3 tetrahedra,  an edgeedge with one O(3)Fe5 trigonal bipyramid,  an edgeedge with one O(4)Fe4 trigonal pyramid, and  an edgeedge with one O(8)Fe4 trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted OFe6 pentagonal pyramids that share corners with two equivalent O(8)Fe4 trigonal pyramids, edges with two equivalent O(2)CaFe3 tetrahedra, edges with four equivalent O(3)Fe5 trigonal bipyramids, and edges with two equivalent O(4)Fe4 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded to two equivalent Fe(2) and two equivalent Fe(4) atoms to form distorted OFe4 trigonal pyramids that share corners with two equivalent O(5)Fe6 pentagonal pyramids, corners with four equivalent O(2)CaFe3 tetrahedra, corners with two equivalent O(4)Fe4 trigonal pyramids, edges with two equivalent O(3)Fe5 trigonal bipyramids, and edges with two equivalent O(4)Fe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca(Fe2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   6.022
_cell_length_c   7.533
_cell_angle_alpha   84.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.563
_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  0.271  0.250  0.500  1.0
  Fe  Fe1  1  0.230  0.422  0.085  1.0
  Fe  Fe2  1  0.249  0.787  0.268  1.0
  Fe  Fe3  1  0.249  0.713  0.732  1.0
  Fe  Fe4  1  0.230  0.078  0.915  1.0
  Fe  Fe5  1  0.741  0.541  0.909  1.0
  Fe  Fe6  1  0.759  0.948  0.592  1.0
  Fe  Fe7  1  0.759  0.552  0.408  1.0
  Fe  Fe8  1  0.741  0.959  0.091  1.0
  O  O9  1  0.398  0.426  0.838  1.0
  O  O10  1  0.091  0.011  0.684  1.0
  O  O11  1  0.091  0.489  0.316  1.0
  O  O12  1  0.398  0.074  0.162  1.0
  O  O13  1  0.573  0.622  0.165  1.0
  O  O14  1  0.908  0.896  0.336  1.0
  O  O15  1  0.908  0.604  0.664  1.0
  O  O16  1  0.573  0.878  0.835  1.0
  O  O17  1  0.048  0.750  0.000  1.0
  O  O18  1  0.679  0.250  0.500  1.0
  O  O19  1  0.893  0.250  0.000  1.0
  O  O20  1  0.449  0.750  0.500  1.0
[/CIF]
.
The material described by Ca(Fe2O3)4 crystallizes in the monoclinic P2 space group. Ca(1) is bonded in a distorted trigonal planar geometry to one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-58°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OCaFe3 tetrahedra that share  a cornercorner with one O(2)CaFe3 tetrahedra,  a cornercorner with one O(3)Fe5 trigonal bipyramid,  a cornercorner with one O(4)Fe4 trigonal pyramid, corners with two equivalent O(8)Fe4 trigonal pyramids,  an edgeedge with one O(5)Fe6 pentagonal pyramid,  an edgeedge with one O(3)Fe5 trigonal bipyramid, and  an edgeedge with one O(4)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(4), and two equivalent Fe(3) atoms to form distorted OFe5 trigonal bipyramids that share  a cornercorner with one O(2)CaFe3 tetrahedra, corners with three equivalent O(4)Fe4 trigonal pyramids, edges with two equivalent O(5)Fe6 pentagonal pyramids,  an edgeedge with one O(2)CaFe3 tetrahedra,  an edgeedge with one O(3)Fe5 trigonal bipyramid,  an edgeedge with one O(4)Fe4 trigonal pyramid, and  an edgeedge with one O(8)Fe4 trigonal pyramid. In the fourth O site, O(4) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(4) atoms to form distorted OFe4 trigonal pyramids that share  a cornercorner with one O(2)CaFe3 tetrahedra, corners with three equivalent O(3)Fe5 trigonal bipyramids,  a cornercorner with one O(8)Fe4 trigonal pyramid,  an edgeedge with one O(5)Fe6 pentagonal pyramid,  an edgeedge with one O(2)CaFe3 tetrahedra,  an edgeedge with one O(3)Fe5 trigonal bipyramid,  an edgeedge with one O(4)Fe4 trigonal pyramid, and  an edgeedge with one O(8)Fe4 trigonal pyramid. In the fifth O site, O(5) is bonded to two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form distorted OFe6 pentagonal pyramids that share corners with two equivalent O(8)Fe4 trigonal pyramids, edges with two equivalent O(2)CaFe3 tetrahedra, edges with four equivalent O(3)Fe5 trigonal bipyramids, and edges with two equivalent O(4)Fe4 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded to two equivalent Fe(2) and two equivalent Fe(4) atoms to form distorted OFe4 trigonal pyramids that share corners with two equivalent O(5)Fe6 pentagonal pyramids, corners with four equivalent O(2)CaFe3 tetrahedra, corners with two equivalent O(4)Fe4 trigonal pyramids, edges with two equivalent O(3)Fe5 trigonal bipyramids, and edges with two equivalent O(4)Fe4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca(Fe2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   6.022
_cell_length_c   7.533
_cell_angle_alpha   84.626
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.563
_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  0.271  0.250  0.500  1.0
  Fe  Fe1  1  0.230  0.422  0.085  1.0
  Fe  Fe2  1  0.249  0.787  0.268  1.0
  Fe  Fe3  1  0.249  0.713  0.732  1.0
  Fe  Fe4  1  0.230  0.078  0.915  1.0
  Fe  Fe5  1  0.741  0.541  0.909  1.0
  Fe  Fe6  1  0.759  0.948  0.592  1.0
  Fe  Fe7  1  0.759  0.552  0.408  1.0
  Fe  Fe8  1  0.741  0.959  0.091  1.0
  O  O9  1  0.398  0.426  0.838  1.0
  O  O10  1  0.091  0.011  0.684  1.0
  O  O11  1  0.091  0.489  0.316  1.0
  O  O12  1  0.398  0.074  0.162  1.0
  O  O13  1  0.573  0.622  0.165  1.0
  O  O14  1  0.908  0.896  0.336  1.0
  O  O15  1  0.908  0.604  0.664  1.0
  O  O16  1  0.573  0.878  0.835  1.0
  O  O17  1  0.048  0.750  0.000  1.0
  O  O18  1  0.679  0.250  0.500  1.0
  O  O19  1  0.893  0.250  0.000  1.0
  O  O20  1  0.449  0.750  0.500  1.0
[/CIF]
.