The crystal structure described by Ca7Ni(IrO6)2 crystallizes in the trigonal R32 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ir(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Ir(1) atom to form distorted OCa5Ir octahedra that share corners with seven equivalent O(1)Ca4NiIr octahedra, corners with eight equivalent O(2)Ca5Ir octahedra,  an edgeedge with one O(2)Ca5Ir octahedra, edges with three equivalent O(1)Ca4NiIr octahedra, faces with two equivalent O(1)Ca4NiIr octahedra, and faces with three equivalent O(2)Ca5Ir octahedra. The corner-sharing octahedral tilt angles range from 3-68°. In the second O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Ir(1), and one Ni(1) atom to form distorted OCa4NiIr octahedra that share corners with seven equivalent O(2)Ca5Ir octahedra, corners with eight equivalent O(1)Ca4NiIr octahedra,  an edgeedge with one O(1)Ca4NiIr octahedra, edges with three equivalent O(2)Ca5Ir octahedra, faces with two equivalent O(2)Ca5Ir octahedra, and faces with three equivalent O(1)Ca4NiIr octahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the CIF file [CIF]
data_Ca7Ni(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.555
_cell_length_c   6.550
_cell_angle_alpha   90.978
_cell_angle_beta   90.931
_cell_angle_gamma   90.925
_symmetry_Int_Tables_number   1
_cell_volume   281.138
_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
  Ca  Ca0  1  0.606  0.894  0.250  1.0
  Ca  Ca1  1  0.894  0.250  0.606  1.0
  Ca  Ca2  1  0.250  0.606  0.894  1.0
  Ca  Ca3  1  0.114  0.750  0.386  1.0
  Ca  Ca4  1  0.750  0.386  0.114  1.0
  Ca  Ca5  1  0.386  0.114  0.750  1.0
  Ca  Ca6  1  0.750  0.750  0.750  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.498  0.498  0.498  1.0
  Ir  Ir9  1  0.002  0.002  0.002  1.0
  O  O10  1  0.539  0.202  0.416  1.0
  O  O11  1  0.202  0.416  0.539  1.0
  O  O12  1  0.416  0.539  0.202  1.0
  O  O13  1  0.056  0.927  0.704  1.0
  O  O14  1  0.927  0.704  0.056  1.0
  O  O15  1  0.704  0.056  0.927  1.0
  O  O16  1  0.444  0.796  0.573  1.0
  O  O17  1  0.796  0.573  0.444  1.0
  O  O18  1  0.573  0.444  0.796  1.0
  O  O19  1  0.961  0.084  0.298  1.0
  O  O20  1  0.084  0.298  0.961  1.0
  O  O21  1  0.298  0.961  0.084  1.0
[/CIF]
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The crystal structure described by Ca7Ni(IrO6)2 crystallizes in the trigonal R32 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ir(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(2), and one Ir(1) atom to form distorted OCa5Ir octahedra that share corners with seven equivalent O(1)Ca4NiIr octahedra, corners with eight equivalent O(2)Ca5Ir octahedra,  an edgeedge with one O(2)Ca5Ir octahedra, edges with three equivalent O(1)Ca4NiIr octahedra, faces with two equivalent O(1)Ca4NiIr octahedra, and faces with three equivalent O(2)Ca5Ir octahedra. The corner-sharing octahedral tilt angles range from 3-68°. In the second O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Ir(1), and one Ni(1) atom to form distorted OCa4NiIr octahedra that share corners with seven equivalent O(2)Ca5Ir octahedra, corners with eight equivalent O(1)Ca4NiIr octahedra,  an edgeedge with one O(1)Ca4NiIr octahedra, edges with three equivalent O(2)Ca5Ir octahedra, faces with two equivalent O(2)Ca5Ir octahedra, and faces with three equivalent O(1)Ca4NiIr octahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the CIF file [CIF]
data_Ca7Ni(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.550
_cell_length_b   6.555
_cell_length_c   6.550
_cell_angle_alpha   90.978
_cell_angle_beta   90.931
_cell_angle_gamma   90.925
_symmetry_Int_Tables_number   1
_cell_volume   281.138
_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
  Ca  Ca0  1  0.606  0.894  0.250  1.0
  Ca  Ca1  1  0.894  0.250  0.606  1.0
  Ca  Ca2  1  0.250  0.606  0.894  1.0
  Ca  Ca3  1  0.114  0.750  0.386  1.0
  Ca  Ca4  1  0.750  0.386  0.114  1.0
  Ca  Ca5  1  0.386  0.114  0.750  1.0
  Ca  Ca6  1  0.750  0.750  0.750  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.498  0.498  0.498  1.0
  Ir  Ir9  1  0.002  0.002  0.002  1.0
  O  O10  1  0.539  0.202  0.416  1.0
  O  O11  1  0.202  0.416  0.539  1.0
  O  O12  1  0.416  0.539  0.202  1.0
  O  O13  1  0.056  0.927  0.704  1.0
  O  O14  1  0.927  0.704  0.056  1.0
  O  O15  1  0.704  0.056  0.927  1.0
  O  O16  1  0.444  0.796  0.573  1.0
  O  O17  1  0.796  0.573  0.444  1.0
  O  O18  1  0.573  0.444  0.796  1.0
  O  O19  1  0.961  0.084  0.298  1.0
  O  O20  1  0.084  0.298  0.961  1.0
  O  O21  1  0.298  0.961  0.084  1.0
[/CIF]
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