The crystal structure described by Ba2BiIrO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2BiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.057
_cell_length_c   6.059
_cell_angle_alpha   60.541
_cell_angle_beta   60.723
_cell_angle_gamma   60.221
_symmetry_Int_Tables_number   1
_cell_volume   158.590
_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  0.753  0.247  0.746  1.0
  Ba  Ba1  1  0.247  0.753  0.254  1.0
  Bi  Bi2  1  0.000  0.500  0.000  1.0
  Ir  Ir3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.761  0.203  0.285  1.0
  O  O5  1  0.239  0.797  0.715  1.0
  O  O6  1  0.753  0.727  0.311  1.0
  O  O7  1  0.247  0.273  0.689  1.0
  O  O8  1  0.679  0.783  0.783  1.0
  O  O9  1  0.321  0.217  0.217  1.0
[/CIF]
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The crystal structure described by Ba2BiIrO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ir(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2BiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.057
_cell_length_c   6.059
_cell_angle_alpha   60.541
_cell_angle_beta   60.723
_cell_angle_gamma   60.221
_symmetry_Int_Tables_number   1
_cell_volume   158.590
_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  0.753  0.247  0.746  1.0
  Ba  Ba1  1  0.247  0.753  0.254  1.0
  Bi  Bi2  1  0.000  0.500  0.000  1.0
  Ir  Ir3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.761  0.203  0.285  1.0
  O  O5  1  0.239  0.797  0.715  1.0
  O  O6  1  0.753  0.727  0.311  1.0
  O  O7  1  0.247  0.273  0.689  1.0
  O  O8  1  0.679  0.783  0.783  1.0
  O  O9  1  0.321  0.217  0.217  1.0
[/CIF]
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