The structure described by LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Ir(2)O6 octahedra, edges with four equivalent Ir(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Ir(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are two inequivalent Ir sites. In the first Ir site, 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 Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, edges with three equivalent Ir(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Ir site, Ir(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ir(2), and two equivalent Ir(1) atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ir(2), and two equivalent Ir(1) atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiIrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.194
_cell_length_b   3.194
_cell_length_c   4.963
_cell_angle_alpha   71.280
_cell_angle_beta   71.280
_cell_angle_gamma   60.028
_symmetry_Int_Tables_number   1
_cell_volume   40.742
_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
  Ir  Ir0  1  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  0.000  0.500  1.0
  O  O2  1  0.761  0.761  0.217  1.0
  O  O3  1  0.239  0.239  0.783  1.0
[/CIF]
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The structure described by LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Ir(2)O6 octahedra, edges with four equivalent Ir(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Ir(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are two inequivalent Ir sites. In the first Ir site, 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 Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, edges with three equivalent Ir(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Ir site, Ir(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form IrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ir(2), and two equivalent Ir(1) atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ir(2), and two equivalent Ir(1) atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiIrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.194
_cell_length_b   3.194
_cell_length_c   4.963
_cell_angle_alpha   71.280
_cell_angle_beta   71.280
_cell_angle_gamma   60.028
_symmetry_Int_Tables_number   1
_cell_volume   40.742
_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
  Ir  Ir0  1  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  0.000  0.500  1.0
  O  O2  1  0.761  0.761  0.217  1.0
  O  O3  1  0.239  0.239  0.783  1.0
[/CIF]
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