The material structure described by Ca2FeReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   5.557
_cell_length_c   7.677
_cell_angle_alpha   89.998
_cell_angle_beta   89.842
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   229.729
_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  0.012  0.948  0.751  1.0
  Ca  Ca1  1  0.488  0.448  0.749  1.0
  Ca  Ca2  1  0.988  0.052  0.249  1.0
  Ca  Ca3  1  0.512  0.552  0.251  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.085  0.475  0.255  1.0
  O  O7  1  0.415  0.975  0.245  1.0
  O  O8  1  0.915  0.525  0.745  1.0
  O  O9  1  0.585  0.025  0.755  1.0
  O  O10  1  0.792  0.799  0.044  1.0
  O  O11  1  0.708  0.299  0.456  1.0
  O  O12  1  0.208  0.201  0.956  1.0
  O  O13  1  0.292  0.701  0.544  1.0
  O  O14  1  0.303  0.709  0.954  1.0
  O  O15  1  0.197  0.209  0.546  1.0
  O  O16  1  0.803  0.791  0.454  1.0
  O  O17  1  0.697  0.291  0.046  1.0
  Re  Re18  1  0.500  1.000  1.000  1.0
  Re  Re19  1  1.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Ca2FeReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ca2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   5.557
_cell_length_c   7.677
_cell_angle_alpha   89.998
_cell_angle_beta   89.842
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   229.729
_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  0.012  0.948  0.751  1.0
  Ca  Ca1  1  0.488  0.448  0.749  1.0
  Ca  Ca2  1  0.988  0.052  0.249  1.0
  Ca  Ca3  1  0.512  0.552  0.251  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.085  0.475  0.255  1.0
  O  O7  1  0.415  0.975  0.245  1.0
  O  O8  1  0.915  0.525  0.745  1.0
  O  O9  1  0.585  0.025  0.755  1.0
  O  O10  1  0.792  0.799  0.044  1.0
  O  O11  1  0.708  0.299  0.456  1.0
  O  O12  1  0.208  0.201  0.956  1.0
  O  O13  1  0.292  0.701  0.544  1.0
  O  O14  1  0.303  0.709  0.954  1.0
  O  O15  1  0.197  0.209  0.546  1.0
  O  O16  1  0.803  0.791  0.454  1.0
  O  O17  1  0.697  0.291  0.046  1.0
  Re  Re18  1  0.500  1.000  1.000  1.0
  Re  Re19  1  1.000  0.500  0.500  1.0
[/CIF]
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