The material described by Sr3ZnIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Zn(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Zn(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4ZnIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Sr3ZnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   6.765
_cell_length_c   6.765
_cell_angle_alpha   91.435
_cell_angle_beta   91.435
_cell_angle_gamma   91.435
_symmetry_Int_Tables_number   1
_cell_volume   309.281
_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
  Sr  Sr0  1  0.250  0.612  0.888  1.0
  Sr  Sr1  1  0.888  0.250  0.612  1.0
  Sr  Sr2  1  0.612  0.888  0.250  1.0
  Sr  Sr3  1  0.750  0.388  0.112  1.0
  Sr  Sr4  1  0.112  0.750  0.388  1.0
  Sr  Sr5  1  0.388  0.112  0.750  1.0
  Zn  Zn6  1  0.750  0.750  0.750  1.0
  Zn  Zn7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.094  0.285  0.960  1.0
  O  O11  1  0.960  0.094  0.285  1.0
  O  O12  1  0.285  0.960  0.094  1.0
  O  O13  1  0.406  0.540  0.215  1.0
  O  O14  1  0.215  0.406  0.540  1.0
  O  O15  1  0.540  0.215  0.406  1.0
  O  O16  1  0.906  0.715  0.040  1.0
  O  O17  1  0.040  0.906  0.715  1.0
  O  O18  1  0.715  0.040  0.906  1.0
  O  O19  1  0.594  0.460  0.785  1.0
  O  O20  1  0.460  0.785  0.594  1.0
  O  O21  1  0.785  0.594  0.460  1.0
[/CIF]
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The material described by Sr3ZnIrO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Zn(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Zn(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4ZnIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Sr3ZnIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.765
_cell_length_b   6.765
_cell_length_c   6.765
_cell_angle_alpha   91.435
_cell_angle_beta   91.435
_cell_angle_gamma   91.435
_symmetry_Int_Tables_number   1
_cell_volume   309.281
_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
  Sr  Sr0  1  0.250  0.612  0.888  1.0
  Sr  Sr1  1  0.888  0.250  0.612  1.0
  Sr  Sr2  1  0.612  0.888  0.250  1.0
  Sr  Sr3  1  0.750  0.388  0.112  1.0
  Sr  Sr4  1  0.112  0.750  0.388  1.0
  Sr  Sr5  1  0.388  0.112  0.750  1.0
  Zn  Zn6  1  0.750  0.750  0.750  1.0
  Zn  Zn7  1  0.250  0.250  0.250  1.0
  Ir  Ir8  1  0.500  0.500  0.500  1.0
  Ir  Ir9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.094  0.285  0.960  1.0
  O  O11  1  0.960  0.094  0.285  1.0
  O  O12  1  0.285  0.960  0.094  1.0
  O  O13  1  0.406  0.540  0.215  1.0
  O  O14  1  0.215  0.406  0.540  1.0
  O  O15  1  0.540  0.215  0.406  1.0
  O  O16  1  0.906  0.715  0.040  1.0
  O  O17  1  0.040  0.906  0.715  1.0
  O  O18  1  0.715  0.040  0.906  1.0
  O  O19  1  0.594  0.460  0.785  1.0
  O  O20  1  0.460  0.785  0.594  1.0
  O  O21  1  0.785  0.594  0.460  1.0
[/CIF]
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