The crystal structure described by Ca3FeRhO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent Rh(1)O6 octahedra. Rh(1) is bonded to six equivalent O(1) atoms to form RhO6 octahedra that share faces with two equivalent Fe(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Fe(1), and one Rh(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4FeRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF card [CIF]
data_Ca3FeRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   6.464
_cell_length_c   6.464
_cell_angle_alpha   91.323
_cell_angle_beta   91.323
_cell_angle_gamma   91.323
_symmetry_Int_Tables_number   1
_cell_volume   269.818
_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  0.883  0.250  0.617  1.0
  Ca  Ca1  1  0.617  0.883  0.250  1.0
  Ca  Ca2  1  0.250  0.617  0.883  1.0
  Ca  Ca3  1  0.117  0.750  0.383  1.0
  Ca  Ca4  1  0.750  0.383  0.117  1.0
  Ca  Ca5  1  0.383  0.117  0.750  1.0
  Fe  Fe6  1  0.250  0.250  0.250  1.0
  Fe  Fe7  1  0.750  0.750  0.750  1.0
  O  O8  1  0.601  0.463  0.800  1.0
  O  O9  1  0.463  0.800  0.601  1.0
  O  O10  1  0.800  0.601  0.463  1.0
  O  O11  1  0.899  0.700  0.037  1.0
  O  O12  1  0.700  0.037  0.899  1.0
  O  O13  1  0.037  0.899  0.700  1.0
  O  O14  1  0.399  0.537  0.200  1.0
  O  O15  1  0.537  0.200  0.399  1.0
  O  O16  1  0.200  0.399  0.537  1.0
  O  O17  1  0.101  0.300  0.963  1.0
  O  O18  1  0.963  0.101  0.300  1.0
  O  O19  1  0.300  0.963  0.101  1.0
  Rh  Rh20  1  0.000  0.000  0.000  1.0
  Rh  Rh21  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ca3FeRhO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent Rh(1)O6 octahedra. Rh(1) is bonded to six equivalent O(1) atoms to form RhO6 octahedra that share faces with two equivalent Fe(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Fe(1), and one Rh(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4FeRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF card [CIF]
data_Ca3FeRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.464
_cell_length_b   6.464
_cell_length_c   6.464
_cell_angle_alpha   91.323
_cell_angle_beta   91.323
_cell_angle_gamma   91.323
_symmetry_Int_Tables_number   1
_cell_volume   269.818
_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  0.883  0.250  0.617  1.0
  Ca  Ca1  1  0.617  0.883  0.250  1.0
  Ca  Ca2  1  0.250  0.617  0.883  1.0
  Ca  Ca3  1  0.117  0.750  0.383  1.0
  Ca  Ca4  1  0.750  0.383  0.117  1.0
  Ca  Ca5  1  0.383  0.117  0.750  1.0
  Fe  Fe6  1  0.250  0.250  0.250  1.0
  Fe  Fe7  1  0.750  0.750  0.750  1.0
  O  O8  1  0.601  0.463  0.800  1.0
  O  O9  1  0.463  0.800  0.601  1.0
  O  O10  1  0.800  0.601  0.463  1.0
  O  O11  1  0.899  0.700  0.037  1.0
  O  O12  1  0.700  0.037  0.899  1.0
  O  O13  1  0.037  0.899  0.700  1.0
  O  O14  1  0.399  0.537  0.200  1.0
  O  O15  1  0.537  0.200  0.399  1.0
  O  O16  1  0.200  0.399  0.537  1.0
  O  O17  1  0.101  0.300  0.963  1.0
  O  O18  1  0.963  0.101  0.300  1.0
  O  O19  1  0.300  0.963  0.101  1.0
  Rh  Rh20  1  0.000  0.000  0.000  1.0
  Rh  Rh21  1  0.500  0.500  0.500  1.0
[/CIF]
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