The material structure described by Ba3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ir(1) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3IrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   8.463
_cell_length_c   6.667
_cell_angle_alpha   130.890
_cell_angle_beta   75.494
_cell_angle_gamma   101.868
_symmetry_Int_Tables_number   1
_cell_volume   270.130
_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
  Ba  Ba0  1  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.774  0.139  0.354  1.0
  F  F5  1  0.226  0.861  0.646  1.0
  F  F6  1  0.733  0.728  0.521  1.0
  F  F7  1  0.267  0.272  0.479  1.0
  F  F8  1  0.184  0.742  0.993  1.0
  F  F9  1  0.816  0.258  0.007  1.0
[/CIF]
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The material structure described by Ba3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ir(1) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3IrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   8.463
_cell_length_c   6.667
_cell_angle_alpha   130.890
_cell_angle_beta   75.494
_cell_angle_gamma   101.868
_symmetry_Int_Tables_number   1
_cell_volume   270.130
_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
  Ba  Ba0  1  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ir  Ir3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.774  0.139  0.354  1.0
  F  F5  1  0.226  0.861  0.646  1.0
  F  F6  1  0.733  0.728  0.521  1.0
  F  F7  1  0.267  0.272  0.479  1.0
  F  F8  1  0.184  0.742  0.993  1.0
  F  F9  1  0.816  0.258  0.007  1.0
[/CIF]
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