The material structure described by Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded to six equivalent O(2) atoms to form SrO6 octahedra that share corners with twelve equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Sr(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, and  an edgeedge with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Sr(2) and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Sr5(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.147
_cell_length_b   8.147
_cell_length_c   8.147
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   416.198
_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  0.500  0.500  0.500  1.0
  Sr  Sr1  1  0.000  0.000  0.000  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Sr  Sr4  1  0.500  0.000  0.000  1.0
  Ir  Ir5  1  0.500  0.845  0.345  1.0
  Ir  Ir6  1  0.155  0.655  0.500  1.0
  Ir  Ir7  1  0.345  0.500  0.845  1.0
  Ir  Ir8  1  0.655  0.500  0.155  1.0
  Ir  Ir9  1  0.500  0.155  0.655  1.0
  Ir  Ir10  1  0.845  0.345  0.500  1.0
  O  O11  1  0.665  0.711  0.376  1.0
  O  O12  1  0.289  0.624  0.335  1.0
  O  O13  1  0.000  0.348  0.348  1.0
  O  O14  1  0.000  0.652  0.652  1.0
  O  O15  1  0.289  0.954  0.665  1.0
  O  O16  1  0.348  0.348  0.000  1.0
  O  O17  1  0.652  0.652  0.000  1.0
  O  O18  1  0.335  0.711  0.046  1.0
  O  O19  1  0.954  0.665  0.289  1.0
  O  O20  1  0.624  0.335  0.289  1.0
  O  O21  1  0.046  0.335  0.711  1.0
  O  O22  1  0.376  0.665  0.711  1.0
  O  O23  1  0.665  0.289  0.954  1.0
  O  O24  1  0.652  0.000  0.652  1.0
  O  O25  1  0.711  0.046  0.335  1.0
  O  O26  1  0.711  0.376  0.665  1.0
  O  O27  1  0.348  0.000  0.348  1.0
  O  O28  1  0.335  0.289  0.624  1.0
[/CIF]
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The material structure described by Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded to six equivalent O(2) atoms to form SrO6 octahedra that share corners with twelve equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Sr(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, and  an edgeedge with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Sr(2) and two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_Sr5(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.147
_cell_length_b   8.147
_cell_length_c   8.147
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   416.198
_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  0.500  0.500  0.500  1.0
  Sr  Sr1  1  0.000  0.000  0.000  1.0
  Sr  Sr2  1  0.000  0.000  0.500  1.0
  Sr  Sr3  1  0.000  0.500  0.000  1.0
  Sr  Sr4  1  0.500  0.000  0.000  1.0
  Ir  Ir5  1  0.500  0.845  0.345  1.0
  Ir  Ir6  1  0.155  0.655  0.500  1.0
  Ir  Ir7  1  0.345  0.500  0.845  1.0
  Ir  Ir8  1  0.655  0.500  0.155  1.0
  Ir  Ir9  1  0.500  0.155  0.655  1.0
  Ir  Ir10  1  0.845  0.345  0.500  1.0
  O  O11  1  0.665  0.711  0.376  1.0
  O  O12  1  0.289  0.624  0.335  1.0
  O  O13  1  0.000  0.348  0.348  1.0
  O  O14  1  0.000  0.652  0.652  1.0
  O  O15  1  0.289  0.954  0.665  1.0
  O  O16  1  0.348  0.348  0.000  1.0
  O  O17  1  0.652  0.652  0.000  1.0
  O  O18  1  0.335  0.711  0.046  1.0
  O  O19  1  0.954  0.665  0.289  1.0
  O  O20  1  0.624  0.335  0.289  1.0
  O  O21  1  0.046  0.335  0.711  1.0
  O  O22  1  0.376  0.665  0.711  1.0
  O  O23  1  0.665  0.289  0.954  1.0
  O  O24  1  0.652  0.000  0.652  1.0
  O  O25  1  0.711  0.046  0.335  1.0
  O  O26  1  0.711  0.376  0.665  1.0
  O  O27  1  0.348  0.000  0.348  1.0
  O  O28  1  0.335  0.289  0.624  1.0
[/CIF]
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