The compound described by CaReFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Re(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.338
_cell_length_c   9.321
_cell_angle_alpha   55.125
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.110
_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  0.311  0.232  0.753  1.0
  Ca  Ca1  1  0.689  0.232  0.253  1.0
  Fe  Fe2  1  0.756  0.987  0.001  1.0
  Fe  Fe3  1  0.244  0.987  0.501  1.0
  Re  Re4  1  0.237  0.494  0.002  1.0
  Re  Re5  1  0.763  0.494  0.502  1.0
  O  O6  1  0.769  0.659  0.259  1.0
  O  O7  1  0.260  0.327  0.242  1.0
  O  O8  1  0.740  0.327  0.742  1.0
  O  O9  1  0.231  0.659  0.759  1.0
  O  O10  1  0.455  0.193  0.032  1.0
  O  O11  1  0.947  0.833  0.456  1.0
  O  O12  1  0.053  0.833  0.956  1.0
  O  O13  1  0.545  0.193  0.532  1.0
  O  O14  1  0.521  0.745  0.965  1.0
  O  O15  1  0.040  0.264  0.543  1.0
  O  O16  1  0.479  0.745  0.465  1.0
  O  O17  1  0.960  0.264  0.043  1.0
[/CIF]
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The compound described by CaReFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Re(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Re(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Re(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_CaFeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.338
_cell_length_c   9.321
_cell_angle_alpha   55.125
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   225.110
_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  0.311  0.232  0.753  1.0
  Ca  Ca1  1  0.689  0.232  0.253  1.0
  Fe  Fe2  1  0.756  0.987  0.001  1.0
  Fe  Fe3  1  0.244  0.987  0.501  1.0
  Re  Re4  1  0.237  0.494  0.002  1.0
  Re  Re5  1  0.763  0.494  0.502  1.0
  O  O6  1  0.769  0.659  0.259  1.0
  O  O7  1  0.260  0.327  0.242  1.0
  O  O8  1  0.740  0.327  0.742  1.0
  O  O9  1  0.231  0.659  0.759  1.0
  O  O10  1  0.455  0.193  0.032  1.0
  O  O11  1  0.947  0.833  0.456  1.0
  O  O12  1  0.053  0.833  0.956  1.0
  O  O13  1  0.545  0.193  0.532  1.0
  O  O14  1  0.521  0.745  0.965  1.0
  O  O15  1  0.040  0.264  0.543  1.0
  O  O16  1  0.479  0.745  0.465  1.0
  O  O17  1  0.960  0.264  0.043  1.0
[/CIF]
.