The compound described by Sr3LiIrO6 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. 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. O(1) is bonded to one Li(1), four equivalent Sr(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4LiIr octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_Sr3LiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.753
_cell_length_b   6.753
_cell_length_c   6.753
_cell_angle_alpha   92.191
_cell_angle_beta   92.191
_cell_angle_gamma   92.191
_symmetry_Int_Tables_number   1
_cell_volume   307.262
_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  0.392  0.108  0.750  1.0
  Sr  Sr1  1  0.108  0.750  0.392  1.0
  Sr  Sr2  1  0.250  0.608  0.892  1.0
  Sr  Sr3  1  0.892  0.250  0.608  1.0
  Sr  Sr4  1  0.608  0.892  0.250  1.0
  Sr  Sr5  1  0.750  0.392  0.108  1.0
  Li  Li6  1  0.750  0.750  0.750  1.0
  Li  Li7  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  0.281  0.953  0.084  1.0
  O  O11  1  0.416  0.547  0.219  1.0
  O  O12  1  0.219  0.416  0.547  1.0
  O  O13  1  0.547  0.219  0.416  1.0
  O  O14  1  0.084  0.281  0.953  1.0
  O  O15  1  0.953  0.084  0.281  1.0
  O  O16  1  0.916  0.719  0.047  1.0
  O  O17  1  0.047  0.916  0.719  1.0
  O  O18  1  0.453  0.781  0.584  1.0
  O  O19  1  0.781  0.584  0.453  1.0
  O  O20  1  0.584  0.453  0.781  1.0
  O  O21  1  0.719  0.047  0.916  1.0
[/CIF]
.
The compound described by Sr3LiIrO6 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. 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. O(1) is bonded to one Li(1), four equivalent Sr(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4LiIr octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_Sr3LiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.753
_cell_length_b   6.753
_cell_length_c   6.753
_cell_angle_alpha   92.191
_cell_angle_beta   92.191
_cell_angle_gamma   92.191
_symmetry_Int_Tables_number   1
_cell_volume   307.262
_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  0.392  0.108  0.750  1.0
  Sr  Sr1  1  0.108  0.750  0.392  1.0
  Sr  Sr2  1  0.250  0.608  0.892  1.0
  Sr  Sr3  1  0.892  0.250  0.608  1.0
  Sr  Sr4  1  0.608  0.892  0.250  1.0
  Sr  Sr5  1  0.750  0.392  0.108  1.0
  Li  Li6  1  0.750  0.750  0.750  1.0
  Li  Li7  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  0.281  0.953  0.084  1.0
  O  O11  1  0.416  0.547  0.219  1.0
  O  O12  1  0.219  0.416  0.547  1.0
  O  O13  1  0.547  0.219  0.416  1.0
  O  O14  1  0.084  0.281  0.953  1.0
  O  O15  1  0.953  0.084  0.281  1.0
  O  O16  1  0.916  0.719  0.047  1.0
  O  O17  1  0.047  0.916  0.719  1.0
  O  O18  1  0.453  0.781  0.584  1.0
  O  O19  1  0.781  0.584  0.453  1.0
  O  O20  1  0.584  0.453  0.781  1.0
  O  O21  1  0.719  0.047  0.916  1.0
[/CIF]
.