The crystal structure described by Sr3NiIrO6 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 to six equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Ni(1)O6 pentagonal pyramids. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent Ir(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   6.739
_cell_length_c   6.739
_cell_angle_alpha   91.724
_cell_angle_beta   91.724
_cell_angle_gamma   91.724
_symmetry_Int_Tables_number   1
_cell_volume   305.554
_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  0.750  0.386  0.114  1.0
  Sr  Sr1  1  0.614  0.886  0.250  1.0
  Sr  Sr2  1  0.114  0.750  0.386  1.0
  Sr  Sr3  1  0.250  0.614  0.886  1.0
  Sr  Sr4  1  0.886  0.250  0.614  1.0
  Sr  Sr5  1  0.386  0.114  0.750  1.0
  Ni  Ni6  1  0.750  0.750  0.750  1.0
  Ni  Ni7  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  0.788  0.591  0.464  1.0
  O  O11  1  0.591  0.464  0.788  1.0
  O  O12  1  0.464  0.788  0.591  1.0
  O  O13  1  0.036  0.909  0.712  1.0
  O  O14  1  0.909  0.712  0.036  1.0
  O  O15  1  0.712  0.036  0.909  1.0
  O  O16  1  0.212  0.409  0.536  1.0
  O  O17  1  0.409  0.536  0.212  1.0
  O  O18  1  0.536  0.212  0.409  1.0
  O  O19  1  0.964  0.091  0.288  1.0
  O  O20  1  0.288  0.964  0.091  1.0
  O  O21  1  0.091  0.288  0.964  1.0
[/CIF]
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The crystal structure described by Sr3NiIrO6 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 to six equivalent O(1) atoms to form IrO6 octahedra that share faces with two equivalent Ni(1)O6 pentagonal pyramids. Ni(1) is bonded to six equivalent O(1) atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent Ir(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.739
_cell_length_b   6.739
_cell_length_c   6.739
_cell_angle_alpha   91.724
_cell_angle_beta   91.724
_cell_angle_gamma   91.724
_symmetry_Int_Tables_number   1
_cell_volume   305.554
_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  0.750  0.386  0.114  1.0
  Sr  Sr1  1  0.614  0.886  0.250  1.0
  Sr  Sr2  1  0.114  0.750  0.386  1.0
  Sr  Sr3  1  0.250  0.614  0.886  1.0
  Sr  Sr4  1  0.886  0.250  0.614  1.0
  Sr  Sr5  1  0.386  0.114  0.750  1.0
  Ni  Ni6  1  0.750  0.750  0.750  1.0
  Ni  Ni7  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  0.788  0.591  0.464  1.0
  O  O11  1  0.591  0.464  0.788  1.0
  O  O12  1  0.464  0.788  0.591  1.0
  O  O13  1  0.036  0.909  0.712  1.0
  O  O14  1  0.909  0.712  0.036  1.0
  O  O15  1  0.712  0.036  0.909  1.0
  O  O16  1  0.212  0.409  0.536  1.0
  O  O17  1  0.409  0.536  0.212  1.0
  O  O18  1  0.536  0.212  0.409  1.0
  O  O19  1  0.964  0.091  0.288  1.0
  O  O20  1  0.288  0.964  0.091  1.0
  O  O21  1  0.091  0.288  0.964  1.0
[/CIF]
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