The compound described by Sr7Ca(IrO6)2 crystallizes in the trigonal R32 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form distorted OSr5Ir octahedra that share corners with seven equivalent O(1)Sr4CaIr octahedra, corners with eight equivalent O(2)Sr5Ir octahedra,  an edgeedge with one O(2)Sr5Ir octahedra, edges with three equivalent O(1)Sr4CaIr octahedra, faces with two equivalent O(1)Sr4CaIr octahedra, and faces with three equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Ir(1) atom to form distorted OSr4CaIr octahedra that share corners with seven equivalent O(2)Sr5Ir octahedra, corners with eight equivalent O(1)Sr4CaIr octahedra,  an edgeedge with one O(1)Sr4CaIr octahedra, edges with three equivalent O(2)Sr5Ir octahedra, faces with two equivalent O(2)Sr5Ir octahedra, and faces with three equivalent O(1)Sr4CaIr octahedra. The corner-sharing octahedral tilt angles range from 1-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr7Ca(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   6.911
_cell_length_c   6.911
_cell_angle_alpha   90.950
_cell_angle_beta   90.950
_cell_angle_gamma   90.950
_symmetry_Int_Tables_number   1
_cell_volume   330.011
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.138  0.862  0.500  1.0
  Sr  Sr1  1  0.500  0.138  0.862  1.0
  Sr  Sr2  1  0.862  0.500  0.138  1.0
  Sr  Sr3  1  0.000  0.366  0.634  1.0
  Sr  Sr4  1  0.634  0.000  0.366  1.0
  Sr  Sr5  1  0.366  0.634  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Ir  Ir8  1  0.747  0.747  0.747  1.0
  Ir  Ir9  1  0.253  0.253  0.253  1.0
  O  O10  1  0.462  0.798  0.669  1.0
  O  O11  1  0.669  0.462  0.798  1.0
  O  O12  1  0.798  0.669  0.462  1.0
  O  O13  1  0.178  0.309  0.967  1.0
  O  O14  1  0.967  0.178  0.309  1.0
  O  O15  1  0.309  0.967  0.178  1.0
  O  O16  1  0.033  0.691  0.822  1.0
  O  O17  1  0.822  0.033  0.691  1.0
  O  O18  1  0.691  0.822  0.033  1.0
  O  O19  1  0.331  0.202  0.538  1.0
  O  O20  1  0.538  0.331  0.202  1.0
  O  O21  1  0.202  0.538  0.331  1.0
[/CIF]
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The compound described by Sr7Ca(IrO6)2 crystallizes in the trigonal R32 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form distorted OSr5Ir octahedra that share corners with seven equivalent O(1)Sr4CaIr octahedra, corners with eight equivalent O(2)Sr5Ir octahedra,  an edgeedge with one O(2)Sr5Ir octahedra, edges with three equivalent O(1)Sr4CaIr octahedra, faces with two equivalent O(1)Sr4CaIr octahedra, and faces with three equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Ir(1) atom to form distorted OSr4CaIr octahedra that share corners with seven equivalent O(2)Sr5Ir octahedra, corners with eight equivalent O(1)Sr4CaIr octahedra,  an edgeedge with one O(1)Sr4CaIr octahedra, edges with three equivalent O(2)Sr5Ir octahedra, faces with two equivalent O(2)Sr5Ir octahedra, and faces with three equivalent O(1)Sr4CaIr octahedra. The corner-sharing octahedral tilt angles range from 1-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr7Ca(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.911
_cell_length_b   6.911
_cell_length_c   6.911
_cell_angle_alpha   90.950
_cell_angle_beta   90.950
_cell_angle_gamma   90.950
_symmetry_Int_Tables_number   1
_cell_volume   330.011
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.138  0.862  0.500  1.0
  Sr  Sr1  1  0.500  0.138  0.862  1.0
  Sr  Sr2  1  0.862  0.500  0.138  1.0
  Sr  Sr3  1  0.000  0.366  0.634  1.0
  Sr  Sr4  1  0.634  0.000  0.366  1.0
  Sr  Sr5  1  0.366  0.634  0.000  1.0
  Sr  Sr6  1  0.000  0.000  0.000  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Ir  Ir8  1  0.747  0.747  0.747  1.0
  Ir  Ir9  1  0.253  0.253  0.253  1.0
  O  O10  1  0.462  0.798  0.669  1.0
  O  O11  1  0.669  0.462  0.798  1.0
  O  O12  1  0.798  0.669  0.462  1.0
  O  O13  1  0.178  0.309  0.967  1.0
  O  O14  1  0.967  0.178  0.309  1.0
  O  O15  1  0.309  0.967  0.178  1.0
  O  O16  1  0.033  0.691  0.822  1.0
  O  O17  1  0.822  0.033  0.691  1.0
  O  O18  1  0.691  0.822  0.033  1.0
  O  O19  1  0.331  0.202  0.538  1.0
  O  O20  1  0.538  0.331  0.202  1.0
  O  O21  1  0.202  0.538  0.331  1.0
[/CIF]
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