The compound described by Li3FeIrO5 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ir(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Ir(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form IrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ir(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), two equivalent Li(2), one Fe(1), and one Ir(1) atom to form OLi4FeIr octahedra that share  a cornercorner with one O(1)Li4FeIr octahedra,  a cornercorner with one O(3)Li4Ir2 octahedra, corners with two equivalent O(4)Li3Fe2Ir octahedra, corners with two equivalent O(5)Li4FeIr octahedra,  an edgeedge with one O(1)Li4FeIr octahedra, edges with two equivalent O(5)Li4FeIr octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, edges with three equivalent O(4)Li3Fe2Ir octahedra, and edges with three equivalent O(3)Li4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Ir(1) atom to form OLi3Fe2Ir octahedra that share  a cornercorner with one O(2)Li3Fe2Ir octahedra,  a cornercorner with one O(5)Li4FeIr octahedra, corners with two equivalent O(4)Li3Fe2Ir octahedra, corners with two equivalent O(3)Li4Ir2 octahedra,  an edgeedge with one O(2)Li3Fe2Ir octahedra, edges with two equivalent O(3)Li4Ir2 octahedra, edges with three equivalent O(4)Li3Fe2Ir octahedra, edges with three equivalent O(1)Li4FeIr octahedra, and edges with three equivalent O(5)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Ir(1) atoms to form OLi4Ir2 octahedra that share  a cornercorner with one O(4)Li3Fe2Ir octahedra,  a cornercorner with one O(1)Li4FeIr octahedra, corners with two equivalent O(2)Li3Fe2Ir octahedra, corners with two equivalent O(3)Li4Ir2 octahedra,  an edgeedge with one O(3)Li4Ir2 octahedra, edges with two equivalent O(2)Li3Fe2Ir octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with three equivalent O(1)Li4FeIr octahedra, and edges with four equivalent O(5)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Ir(1) atom to form OLi3Fe2Ir octahedra that share  a cornercorner with one O(5)Li4FeIr octahedra,  a cornercorner with one O(3)Li4Ir2 octahedra, corners with two equivalent O(2)Li3Fe2Ir octahedra, corners with two equivalent O(1)Li4FeIr octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with two equivalent O(5)Li4FeIr octahedra, edges with two equivalent O(3)Li4Ir2 octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, and edges with three equivalent O(1)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), two equivalent Li(1), one Fe(1), and one Ir(1) atom to form OLi4FeIr octahedra that share  a cornercorner with one O(2)Li3Fe2Ir octahedra,  a cornercorner with one O(4)Li3Fe2Ir octahedra, corners with two equivalent O(1)Li4FeIr octahedra, corners with two equivalent O(5)Li4FeIr octahedra,  an edgeedge with one O(5)Li4FeIr octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with two equivalent O(1)Li4FeIr octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, and edges with four equivalent O(3)Li4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li3FeIrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.987
_cell_length_c   6.683
_cell_angle_alpha   103.854
_cell_angle_beta   97.443
_cell_angle_gamma   106.943
_symmetry_Int_Tables_number   1
_cell_volume   188.067
_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
  Li  Li0  1  0.385  0.299  0.309  1.0
  Li  Li1  1  0.192  0.900  0.899  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.808  0.100  0.101  1.0
  Li  Li4  1  0.615  0.701  0.691  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.195  0.388  0.887  1.0
  Fe  Fe7  1  0.805  0.612  0.113  1.0
  Ir  Ir8  1  0.596  0.191  0.691  1.0
  Ir  Ir9  1  0.404  0.809  0.309  1.0
  O  O10  1  0.101  0.938  0.199  1.0
  O  O11  1  0.891  0.532  0.805  1.0
  O  O12  1  0.695  0.148  0.401  1.0
  O  O13  1  0.493  0.740  0.016  1.0
  O  O14  1  0.305  0.347  0.611  1.0
  O  O15  1  0.507  0.260  0.984  1.0
  O  O16  1  0.305  0.852  0.599  1.0
  O  O17  1  0.109  0.468  0.195  1.0
  O  O18  1  0.899  0.062  0.801  1.0
  O  O19  1  0.695  0.653  0.389  1.0
[/CIF]
.
The compound described by Li3FeIrO5 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ir(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ir(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ir(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Ir(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form IrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ir(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), two equivalent Li(2), one Fe(1), and one Ir(1) atom to form OLi4FeIr octahedra that share  a cornercorner with one O(1)Li4FeIr octahedra,  a cornercorner with one O(3)Li4Ir2 octahedra, corners with two equivalent O(4)Li3Fe2Ir octahedra, corners with two equivalent O(5)Li4FeIr octahedra,  an edgeedge with one O(1)Li4FeIr octahedra, edges with two equivalent O(5)Li4FeIr octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, edges with three equivalent O(4)Li3Fe2Ir octahedra, and edges with three equivalent O(3)Li4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Fe(1), and one Ir(1) atom to form OLi3Fe2Ir octahedra that share  a cornercorner with one O(2)Li3Fe2Ir octahedra,  a cornercorner with one O(5)Li4FeIr octahedra, corners with two equivalent O(4)Li3Fe2Ir octahedra, corners with two equivalent O(3)Li4Ir2 octahedra,  an edgeedge with one O(2)Li3Fe2Ir octahedra, edges with two equivalent O(3)Li4Ir2 octahedra, edges with three equivalent O(4)Li3Fe2Ir octahedra, edges with three equivalent O(1)Li4FeIr octahedra, and edges with three equivalent O(5)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Ir(1) atoms to form OLi4Ir2 octahedra that share  a cornercorner with one O(4)Li3Fe2Ir octahedra,  a cornercorner with one O(1)Li4FeIr octahedra, corners with two equivalent O(2)Li3Fe2Ir octahedra, corners with two equivalent O(3)Li4Ir2 octahedra,  an edgeedge with one O(3)Li4Ir2 octahedra, edges with two equivalent O(2)Li3Fe2Ir octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with three equivalent O(1)Li4FeIr octahedra, and edges with four equivalent O(5)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Fe(1), and one Ir(1) atom to form OLi3Fe2Ir octahedra that share  a cornercorner with one O(5)Li4FeIr octahedra,  a cornercorner with one O(3)Li4Ir2 octahedra, corners with two equivalent O(2)Li3Fe2Ir octahedra, corners with two equivalent O(1)Li4FeIr octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with two equivalent O(5)Li4FeIr octahedra, edges with two equivalent O(3)Li4Ir2 octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, and edges with three equivalent O(1)Li4FeIr octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), two equivalent Li(1), one Fe(1), and one Ir(1) atom to form OLi4FeIr octahedra that share  a cornercorner with one O(2)Li3Fe2Ir octahedra,  a cornercorner with one O(4)Li3Fe2Ir octahedra, corners with two equivalent O(1)Li4FeIr octahedra, corners with two equivalent O(5)Li4FeIr octahedra,  an edgeedge with one O(5)Li4FeIr octahedra, edges with two equivalent O(4)Li3Fe2Ir octahedra, edges with two equivalent O(1)Li4FeIr octahedra, edges with three equivalent O(2)Li3Fe2Ir octahedra, and edges with four equivalent O(3)Li4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li3FeIrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.987
_cell_length_c   6.683
_cell_angle_alpha   103.854
_cell_angle_beta   97.443
_cell_angle_gamma   106.943
_symmetry_Int_Tables_number   1
_cell_volume   188.067
_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
  Li  Li0  1  0.385  0.299  0.309  1.0
  Li  Li1  1  0.192  0.900  0.899  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.808  0.100  0.101  1.0
  Li  Li4  1  0.615  0.701  0.691  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.195  0.388  0.887  1.0
  Fe  Fe7  1  0.805  0.612  0.113  1.0
  Ir  Ir8  1  0.596  0.191  0.691  1.0
  Ir  Ir9  1  0.404  0.809  0.309  1.0
  O  O10  1  0.101  0.938  0.199  1.0
  O  O11  1  0.891  0.532  0.805  1.0
  O  O12  1  0.695  0.148  0.401  1.0
  O  O13  1  0.493  0.740  0.016  1.0
  O  O14  1  0.305  0.347  0.611  1.0
  O  O15  1  0.507  0.260  0.984  1.0
  O  O16  1  0.305  0.852  0.599  1.0
  O  O17  1  0.109  0.468  0.195  1.0
  O  O18  1  0.899  0.062  0.801  1.0
  O  O19  1  0.695  0.653  0.389  1.0
[/CIF]
.