The material described by Ca2RhCuO6 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 one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Rh(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Rh(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Rh(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Rh(1) atom. In the fourth O site, O(4) is bonded to one Ca(3), two equivalent Ca(1), one Rh(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Rh(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Rh(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ca2CuRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.495
_cell_length_b   6.495
_cell_length_c   6.362
_cell_angle_alpha   88.645
_cell_angle_beta   88.645
_cell_angle_gamma   91.180
_symmetry_Int_Tables_number   1
_cell_volume   268.197
_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  0.386  0.241  0.622  1.0
  Ca  Ca1  1  0.099  0.901  0.000  1.0
  Ca  Ca2  1  0.759  0.614  0.378  1.0
  Ca  Ca3  1  0.899  0.101  0.500  1.0
  Cu  Cu4  1  0.314  0.686  0.500  1.0
  Cu  Cu5  1  0.667  0.333  0.000  1.0
  Rh  Rh6  1  0.001  0.499  0.760  1.0
  Rh  Rh7  1  0.501  0.999  0.240  1.0
  O  O8  1  0.079  0.209  0.799  1.0
  O  O9  1  0.881  0.517  0.043  1.0
  O  O10  1  0.221  0.071  0.321  1.0
  O  O11  1  0.791  0.921  0.201  1.0
  O  O12  1  0.624  0.292  0.291  1.0
  O  O13  1  0.285  0.614  0.785  1.0
  O  O14  1  0.522  0.884  0.535  1.0
  O  O15  1  0.929  0.779  0.679  1.0
  O  O16  1  0.116  0.478  0.465  1.0
  O  O17  1  0.708  0.376  0.709  1.0
  O  O18  1  0.386  0.715  0.215  1.0
  O  O19  1  0.483  0.119  0.957  1.0
[/CIF]
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The material described by Ca2RhCuO6 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 one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. Rh(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Rh(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Rh(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Rh(1) atom. In the fourth O site, O(4) is bonded to one Ca(3), two equivalent Ca(1), one Rh(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Rh(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Rh(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ca2CuRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.495
_cell_length_b   6.495
_cell_length_c   6.362
_cell_angle_alpha   88.645
_cell_angle_beta   88.645
_cell_angle_gamma   91.180
_symmetry_Int_Tables_number   1
_cell_volume   268.197
_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  0.386  0.241  0.622  1.0
  Ca  Ca1  1  0.099  0.901  0.000  1.0
  Ca  Ca2  1  0.759  0.614  0.378  1.0
  Ca  Ca3  1  0.899  0.101  0.500  1.0
  Cu  Cu4  1  0.314  0.686  0.500  1.0
  Cu  Cu5  1  0.667  0.333  0.000  1.0
  Rh  Rh6  1  0.001  0.499  0.760  1.0
  Rh  Rh7  1  0.501  0.999  0.240  1.0
  O  O8  1  0.079  0.209  0.799  1.0
  O  O9  1  0.881  0.517  0.043  1.0
  O  O10  1  0.221  0.071  0.321  1.0
  O  O11  1  0.791  0.921  0.201  1.0
  O  O12  1  0.624  0.292  0.291  1.0
  O  O13  1  0.285  0.614  0.785  1.0
  O  O14  1  0.522  0.884  0.535  1.0
  O  O15  1  0.929  0.779  0.679  1.0
  O  O16  1  0.116  0.478  0.465  1.0
  O  O17  1  0.708  0.376  0.709  1.0
  O  O18  1  0.386  0.715  0.215  1.0
  O  O19  1  0.483  0.119  0.957  1.0
[/CIF]
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