The crystal structure described by CaFe2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded to two equivalent Ca(1), one Fe(2), and one Cu(1) atom to form edge-sharing OCa2FeCu tetrahedra. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.666
_cell_length_b   6.501
_cell_length_c   12.159
_cell_angle_alpha   86.081
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   683.377
_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  0.169  0.153  0.024  1.0
  Ca  Ca1  1  0.831  0.847  0.976  1.0
  Ca  Ca2  1  0.669  0.847  0.476  1.0
  Ca  Ca3  1  0.331  0.153  0.524  1.0
  Fe  Fe4  1  0.463  0.087  0.831  1.0
  Fe  Fe5  1  0.037  0.087  0.331  1.0
  Fe  Fe6  1  0.101  0.600  0.135  1.0
  Fe  Fe7  1  0.963  0.913  0.669  1.0
  Fe  Fe8  1  0.899  0.400  0.865  1.0
  Fe  Fe9  1  0.601  0.400  0.365  1.0
  Fe  Fe10  1  0.399  0.600  0.635  1.0
  Fe  Fe11  1  0.537  0.913  0.169  1.0
  Cu  Cu12  1  0.194  0.734  0.880  1.0
  Cu  Cu13  1  0.041  0.398  0.639  1.0
  Cu  Cu14  1  0.959  0.602  0.361  1.0
  Cu  Cu15  1  0.806  0.266  0.120  1.0
  Cu  Cu16  1  0.306  0.734  0.380  1.0
  Cu  Cu17  1  0.459  0.398  0.139  1.0
  Cu  Cu18  1  0.694  0.266  0.620  1.0
  Cu  Cu19  1  0.541  0.602  0.861  1.0
  O  O20  1  0.225  0.002  0.376  1.0
  O  O21  1  0.994  0.671  0.610  1.0
  O  O22  1  0.597  0.197  0.484  1.0
  O  O23  1  0.097  0.803  0.016  1.0
  O  O24  1  0.275  0.002  0.876  1.0
  O  O25  1  0.775  0.998  0.624  1.0
  O  O26  1  0.090  0.122  0.625  1.0
  O  O27  1  0.895  0.525  0.122  1.0
  O  O28  1  0.605  0.525  0.622  1.0
  O  O29  1  0.860  0.335  0.715  1.0
  O  O30  1  0.360  0.665  0.785  1.0
  O  O31  1  0.105  0.475  0.878  1.0
  O  O32  1  0.910  0.878  0.375  1.0
  O  O33  1  0.512  0.858  0.310  1.0
  O  O34  1  0.236  0.446  0.591  1.0
  O  O35  1  0.264  0.446  0.091  1.0
  O  O36  1  0.012  0.142  0.190  1.0
  O  O37  1  0.395  0.475  0.378  1.0
  O  O38  1  0.488  0.142  0.690  1.0
  O  O39  1  0.403  0.803  0.516  1.0
  O  O40  1  0.506  0.671  0.110  1.0
  O  O41  1  0.140  0.665  0.285  1.0
  O  O42  1  0.725  0.998  0.124  1.0
  O  O43  1  0.410  0.122  0.125  1.0
  O  O44  1  0.903  0.197  0.984  1.0
  O  O45  1  0.736  0.554  0.909  1.0
  O  O46  1  0.006  0.329  0.390  1.0
  O  O47  1  0.494  0.329  0.890  1.0
  O  O48  1  0.590  0.878  0.875  1.0
  O  O49  1  0.764  0.554  0.409  1.0
  O  O50  1  0.640  0.335  0.215  1.0
  O  O51  1  0.988  0.858  0.810  1.0
[/CIF]
.
The crystal structure described by CaFe2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(1) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Fe(2), and one Cu(2) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Cu(2) atom. In the fifth O site, O(3) is bonded to two equivalent Ca(1), one Fe(2), and one Cu(1) atom to form edge-sharing OCa2FeCu tetrahedra. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one Cu(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(2), and one Cu(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.666
_cell_length_b   6.501
_cell_length_c   12.159
_cell_angle_alpha   86.081
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   683.377
_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  0.169  0.153  0.024  1.0
  Ca  Ca1  1  0.831  0.847  0.976  1.0
  Ca  Ca2  1  0.669  0.847  0.476  1.0
  Ca  Ca3  1  0.331  0.153  0.524  1.0
  Fe  Fe4  1  0.463  0.087  0.831  1.0
  Fe  Fe5  1  0.037  0.087  0.331  1.0
  Fe  Fe6  1  0.101  0.600  0.135  1.0
  Fe  Fe7  1  0.963  0.913  0.669  1.0
  Fe  Fe8  1  0.899  0.400  0.865  1.0
  Fe  Fe9  1  0.601  0.400  0.365  1.0
  Fe  Fe10  1  0.399  0.600  0.635  1.0
  Fe  Fe11  1  0.537  0.913  0.169  1.0
  Cu  Cu12  1  0.194  0.734  0.880  1.0
  Cu  Cu13  1  0.041  0.398  0.639  1.0
  Cu  Cu14  1  0.959  0.602  0.361  1.0
  Cu  Cu15  1  0.806  0.266  0.120  1.0
  Cu  Cu16  1  0.306  0.734  0.380  1.0
  Cu  Cu17  1  0.459  0.398  0.139  1.0
  Cu  Cu18  1  0.694  0.266  0.620  1.0
  Cu  Cu19  1  0.541  0.602  0.861  1.0
  O  O20  1  0.225  0.002  0.376  1.0
  O  O21  1  0.994  0.671  0.610  1.0
  O  O22  1  0.597  0.197  0.484  1.0
  O  O23  1  0.097  0.803  0.016  1.0
  O  O24  1  0.275  0.002  0.876  1.0
  O  O25  1  0.775  0.998  0.624  1.0
  O  O26  1  0.090  0.122  0.625  1.0
  O  O27  1  0.895  0.525  0.122  1.0
  O  O28  1  0.605  0.525  0.622  1.0
  O  O29  1  0.860  0.335  0.715  1.0
  O  O30  1  0.360  0.665  0.785  1.0
  O  O31  1  0.105  0.475  0.878  1.0
  O  O32  1  0.910  0.878  0.375  1.0
  O  O33  1  0.512  0.858  0.310  1.0
  O  O34  1  0.236  0.446  0.591  1.0
  O  O35  1  0.264  0.446  0.091  1.0
  O  O36  1  0.012  0.142  0.190  1.0
  O  O37  1  0.395  0.475  0.378  1.0
  O  O38  1  0.488  0.142  0.690  1.0
  O  O39  1  0.403  0.803  0.516  1.0
  O  O40  1  0.506  0.671  0.110  1.0
  O  O41  1  0.140  0.665  0.285  1.0
  O  O42  1  0.725  0.998  0.124  1.0
  O  O43  1  0.410  0.122  0.125  1.0
  O  O44  1  0.903  0.197  0.984  1.0
  O  O45  1  0.736  0.554  0.909  1.0
  O  O46  1  0.006  0.329  0.390  1.0
  O  O47  1  0.494  0.329  0.890  1.0
  O  O48  1  0.590  0.878  0.875  1.0
  O  O49  1  0.764  0.554  0.409  1.0
  O  O50  1  0.640  0.335  0.215  1.0
  O  O51  1  0.988  0.858  0.810  1.0
[/CIF]
.