The material structure described by Li3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Ir(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Ir(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ir(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3IrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.553
_cell_length_b   5.983
_cell_length_c   7.005
_cell_angle_alpha   58.408
_cell_angle_beta   137.520
_cell_angle_gamma   119.295
_symmetry_Int_Tables_number   1
_cell_volume   131.714
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.979  0.396  0.771  1.0
  F  F5  1  0.021  0.604  0.229  1.0
  F  F6  1  0.860  0.840  0.728  1.0
  F  F7  1  0.140  0.160  0.272  1.0
  F  F8  1  0.483  0.869  0.853  1.0
  F  F9  1  0.517  0.131  0.147  1.0
[/CIF]
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The material structure described by Li3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Ir(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Ir(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ir(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3IrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.553
_cell_length_b   5.983
_cell_length_c   7.005
_cell_angle_alpha   58.408
_cell_angle_beta   137.520
_cell_angle_gamma   119.295
_symmetry_Int_Tables_number   1
_cell_volume   131.714
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.979  0.396  0.771  1.0
  F  F5  1  0.021  0.604  0.229  1.0
  F  F6  1  0.860  0.840  0.728  1.0
  F  F7  1  0.140  0.160  0.272  1.0
  F  F8  1  0.483  0.869  0.853  1.0
  F  F9  1  0.517  0.131  0.147  1.0
[/CIF]
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