The material structure described by Ca2FeRhO6 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent Rh(1)O6 octahedra. Rh(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 RhO6 octahedra that share  a faceface with one Fe(2)O6 pentagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), one Fe(2), and one Rh(1) atom to form a mixture of edge, face, and corner-sharing OCa3FeRh square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Fe(2), and one Rh(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Ca(3), one Fe(2), and one Rh(1) atom to form a mixture of edge, face, and corner-sharing OCa3FeRh square pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Fe(1), and one Rh(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(3), one Fe(1), and one Rh(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3FeRh square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Ca(3), one Fe(1), and one Rh(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3FeRh square pyramids. is represented by the CIF card [CIF]
data_Ca2FeRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.361
_cell_angle_alpha   87.310
_cell_angle_beta   87.310
_cell_angle_gamma   91.569
_symmetry_Int_Tables_number   1
_cell_volume   267.286
_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  0.616  0.384  0.500  1.0
  Ca  Ca1  1  0.379  0.621  0.000  1.0
  Ca  Ca2  1  0.762  0.881  0.637  1.0
  Ca  Ca3  1  0.119  0.238  0.363  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.000  1.0
  Rh  Rh6  1  0.504  1.000  0.247  1.0
  Rh  Rh7  1  0.000  0.496  0.753  1.0
  O  O8  1  0.884  0.209  0.707  1.0
  O  O9  1  0.034  0.401  0.042  1.0
  O  O10  1  0.696  0.533  0.832  1.0
  O  O11  1  0.599  0.966  0.958  1.0
  O  O12  1  0.791  0.116  0.293  1.0
  O  O13  1  0.467  0.304  0.168  1.0
  O  O14  1  0.098  0.787  0.773  1.0
  O  O15  1  0.963  0.584  0.461  1.0
  O  O16  1  0.295  0.471  0.649  1.0
  O  O17  1  0.416  0.037  0.539  1.0
  O  O18  1  0.529  0.705  0.351  1.0
  O  O19  1  0.213  0.902  0.227  1.0
[/CIF]
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The material structure described by Ca2FeRhO6 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent Rh(1)O6 octahedra. Rh(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 RhO6 octahedra that share  a faceface with one Fe(2)O6 pentagonal pyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), one Fe(2), and one Rh(1) atom to form a mixture of edge, face, and corner-sharing OCa3FeRh square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Fe(2), and one Rh(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), one Ca(3), one Fe(2), and one Rh(1) atom to form a mixture of edge, face, and corner-sharing OCa3FeRh square pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Fe(1), and one Rh(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(3), one Fe(1), and one Rh(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3FeRh square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Ca(3), one Fe(1), and one Rh(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3FeRh square pyramids. is represented by the CIF card [CIF]
data_Ca2FeRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.361
_cell_angle_alpha   87.310
_cell_angle_beta   87.310
_cell_angle_gamma   91.569
_symmetry_Int_Tables_number   1
_cell_volume   267.286
_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  0.616  0.384  0.500  1.0
  Ca  Ca1  1  0.379  0.621  0.000  1.0
  Ca  Ca2  1  0.762  0.881  0.637  1.0
  Ca  Ca3  1  0.119  0.238  0.363  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.000  1.0
  Rh  Rh6  1  0.504  1.000  0.247  1.0
  Rh  Rh7  1  0.000  0.496  0.753  1.0
  O  O8  1  0.884  0.209  0.707  1.0
  O  O9  1  0.034  0.401  0.042  1.0
  O  O10  1  0.696  0.533  0.832  1.0
  O  O11  1  0.599  0.966  0.958  1.0
  O  O12  1  0.791  0.116  0.293  1.0
  O  O13  1  0.467  0.304  0.168  1.0
  O  O14  1  0.098  0.787  0.773  1.0
  O  O15  1  0.963  0.584  0.461  1.0
  O  O16  1  0.295  0.471  0.649  1.0
  O  O17  1  0.416  0.037  0.539  1.0
  O  O18  1  0.529  0.705  0.351  1.0
  O  O19  1  0.213  0.902  0.227  1.0
[/CIF]
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