The crystal structure described by Ca3IrCuO6 crystallizes in the monoclinic C2/c space group. There are two 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(2), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Ir(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), three equivalent Ca(2), one Ir(1), and one Cu(1) atom to form distorted OCa4CuIr octahedra that share corners with three equivalent O(2)Ca4CuIr octahedra, corners with four equivalent O(1)Ca4CuIr octahedra, corners with seven equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(1)Ca4CuIr octahedra, edges with three equivalent O(2)Ca4CuIr octahedra,  an edgeedge with one O(3)Ca4Ir square pyramid,  a faceface with one O(1)Ca4CuIr octahedra, faces with two equivalent O(2)Ca4CuIr octahedra, and  a faceface with one O(3)Ca4Ir square pyramid. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded to one Ca(1), three equivalent Ca(2), one Ir(1), and one Cu(1) atom to form distorted OCa4CuIr octahedra that share corners with three equivalent O(1)Ca4CuIr octahedra, corners with seven equivalent O(2)Ca4CuIr octahedra, corners with four equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(2)Ca4CuIr octahedra, edges with three equivalent O(1)Ca4CuIr octahedra,  an edgeedge with one O(3)Ca4Ir square pyramid, faces with two equivalent O(1)Ca4CuIr octahedra, and faces with two equivalent O(3)Ca4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ir(1) atom to form distorted OCa4Ir square pyramids that share corners with four equivalent O(2)Ca4CuIr octahedra, corners with seven equivalent O(1)Ca4CuIr octahedra, corners with three equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(1)Ca4CuIr octahedra,  an edgeedge with one O(2)Ca4CuIr octahedra, edges with three equivalent O(3)Ca4Ir square pyramids,  a faceface with one O(1)Ca4CuIr octahedra, and faces with two equivalent O(2)Ca4CuIr octahedra. The corner-sharing octahedral tilt angles range from 28-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3CuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.539
_cell_length_b   6.539
_cell_length_c   6.511
_cell_angle_alpha   89.972
_cell_angle_beta   89.972
_cell_angle_gamma   91.190
_symmetry_Int_Tables_number   1
_cell_volume   278.308
_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  0.597  0.403  0.250  1.0
  Ca  Ca1  1  0.403  0.597  0.750  1.0
  Ca  Ca2  1  0.740  0.890  0.382  1.0
  Ca  Ca3  1  0.110  0.260  0.118  1.0
  Ca  Ca4  1  0.260  0.110  0.618  1.0
  Ca  Ca5  1  0.890  0.740  0.882  1.0
  Cu  Cu6  1  0.808  0.192  0.750  1.0
  Cu  Cu7  1  0.192  0.808  0.250  1.0
  Ir  Ir8  1  0.500  0.000  0.000  1.0
  Ir  Ir9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.904  0.207  0.456  1.0
  O  O11  1  0.793  0.096  0.044  1.0
  O  O12  1  0.096  0.793  0.544  1.0
  O  O13  1  0.207  0.904  0.956  1.0
  O  O14  1  0.033  0.401  0.793  1.0
  O  O15  1  0.599  0.967  0.707  1.0
  O  O16  1  0.967  0.599  0.207  1.0
  O  O17  1  0.401  0.033  0.293  1.0
  O  O18  1  0.709  0.574  0.566  1.0
  O  O19  1  0.426  0.291  0.934  1.0
  O  O20  1  0.291  0.426  0.434  1.0
  O  O21  1  0.574  0.709  0.066  1.0
[/CIF]
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The crystal structure described by Ca3IrCuO6 crystallizes in the monoclinic C2/c space group. There are two 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(2), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Ir(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), three equivalent Ca(2), one Ir(1), and one Cu(1) atom to form distorted OCa4CuIr octahedra that share corners with three equivalent O(2)Ca4CuIr octahedra, corners with four equivalent O(1)Ca4CuIr octahedra, corners with seven equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(1)Ca4CuIr octahedra, edges with three equivalent O(2)Ca4CuIr octahedra,  an edgeedge with one O(3)Ca4Ir square pyramid,  a faceface with one O(1)Ca4CuIr octahedra, faces with two equivalent O(2)Ca4CuIr octahedra, and  a faceface with one O(3)Ca4Ir square pyramid. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded to one Ca(1), three equivalent Ca(2), one Ir(1), and one Cu(1) atom to form distorted OCa4CuIr octahedra that share corners with three equivalent O(1)Ca4CuIr octahedra, corners with seven equivalent O(2)Ca4CuIr octahedra, corners with four equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(2)Ca4CuIr octahedra, edges with three equivalent O(1)Ca4CuIr octahedra,  an edgeedge with one O(3)Ca4Ir square pyramid, faces with two equivalent O(1)Ca4CuIr octahedra, and faces with two equivalent O(3)Ca4Ir square pyramids. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ir(1) atom to form distorted OCa4Ir square pyramids that share corners with four equivalent O(2)Ca4CuIr octahedra, corners with seven equivalent O(1)Ca4CuIr octahedra, corners with three equivalent O(3)Ca4Ir square pyramids,  an edgeedge with one O(1)Ca4CuIr octahedra,  an edgeedge with one O(2)Ca4CuIr octahedra, edges with three equivalent O(3)Ca4Ir square pyramids,  a faceface with one O(1)Ca4CuIr octahedra, and faces with two equivalent O(2)Ca4CuIr octahedra. The corner-sharing octahedral tilt angles range from 28-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3CuIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.539
_cell_length_b   6.539
_cell_length_c   6.511
_cell_angle_alpha   89.972
_cell_angle_beta   89.972
_cell_angle_gamma   91.190
_symmetry_Int_Tables_number   1
_cell_volume   278.308
_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  0.597  0.403  0.250  1.0
  Ca  Ca1  1  0.403  0.597  0.750  1.0
  Ca  Ca2  1  0.740  0.890  0.382  1.0
  Ca  Ca3  1  0.110  0.260  0.118  1.0
  Ca  Ca4  1  0.260  0.110  0.618  1.0
  Ca  Ca5  1  0.890  0.740  0.882  1.0
  Cu  Cu6  1  0.808  0.192  0.750  1.0
  Cu  Cu7  1  0.192  0.808  0.250  1.0
  Ir  Ir8  1  0.500  0.000  0.000  1.0
  Ir  Ir9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.904  0.207  0.456  1.0
  O  O11  1  0.793  0.096  0.044  1.0
  O  O12  1  0.096  0.793  0.544  1.0
  O  O13  1  0.207  0.904  0.956  1.0
  O  O14  1  0.033  0.401  0.793  1.0
  O  O15  1  0.599  0.967  0.707  1.0
  O  O16  1  0.967  0.599  0.207  1.0
  O  O17  1  0.401  0.033  0.293  1.0
  O  O18  1  0.709  0.574  0.566  1.0
  O  O19  1  0.426  0.291  0.934  1.0
  O  O20  1  0.291  0.426  0.434  1.0
  O  O21  1  0.574  0.709  0.066  1.0
[/CIF]
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