The compound described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and 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 10-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(3), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(7), one O(8), one O(9), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the second Ir site, Ir(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the third Ir site, Ir(3) is bonded to one O(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the fourth Ir site, Ir(4) is bonded to one O(1), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Ir(1), and one Ir(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ir(1), and one Ir(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Mg(1), one Ir(1), and one Ir(3) atom. In the seventh O site, O(7) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 13-63°. In the eighth O site, O(8) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom. is represented by the CIF file [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   5.775
_cell_length_c   14.845
_cell_angle_alpha   90.998
_cell_angle_beta   89.772
_cell_angle_gamma   120.579
_symmetry_Int_Tables_number   1
_cell_volume   442.624
_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  0.978  0.008  0.746  1.0
  Ba  Ba1  1  0.022  0.991  0.254  1.0
  Ba  Ba2  1  0.265  0.693  0.877  1.0
  Ba  Ba3  1  0.334  0.672  0.590  1.0
  Ba  Ba4  1  0.736  0.307  0.123  1.0
  Ba  Ba5  1  0.665  0.328  0.410  1.0
  Mg  Mg6  1  0.500  0.500  1.000  1.0
  Ir  Ir7  1  0.000  1.000  0.000  1.0
  Ir  Ir8  1  0.999  1.000  0.500  1.0
  Ir  Ir9  1  0.351  0.685  0.160  1.0
  Ir  Ir10  1  0.333  0.658  0.351  1.0
  Ir  Ir11  1  0.649  0.315  0.840  1.0
  Ir  Ir12  1  0.667  0.342  0.649  1.0
  O  O13  1  0.098  0.287  0.406  1.0
  O  O14  1  0.703  0.783  0.094  1.0
  O  O15  1  0.902  0.713  0.594  1.0
  O  O16  1  0.297  0.217  0.906  1.0
  O  O17  1  0.247  0.946  0.085  1.0
  O  O18  1  0.124  0.814  0.412  1.0
  O  O19  1  0.754  0.054  0.915  1.0
  O  O20  1  0.876  0.185  0.588  1.0
  O  O21  1  0.630  0.786  0.447  1.0
  O  O22  1  0.171  0.402  0.051  1.0
  O  O23  1  0.370  0.215  0.552  1.0
  O  O24  1  0.830  0.598  0.949  1.0
  O  O25  1  0.523  0.488  0.746  1.0
  O  O26  1  0.477  0.511  0.254  1.0
  O  O27  1  0.490  0.033  0.737  1.0
  O  O28  1  0.943  0.465  0.748  1.0
  O  O29  1  0.510  0.967  0.263  1.0
  O  O30  1  0.057  0.536  0.252  1.0
[/CIF]
.
The compound described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and 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 10-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one O(3), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(7), one O(8), one O(9), three equivalent O(1), three equivalent O(4), and three equivalent O(5) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(6) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the second Ir site, Ir(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the third Ir site, Ir(3) is bonded to one O(2), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the fourth Ir site, Ir(4) is bonded to one O(1), one O(4), one O(5), one O(7), one O(8), and one O(9) atom to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one Ir(1), and one Ir(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ir(1), and one Ir(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ir(2), and one Ir(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Mg(1), one Ir(1), and one Ir(3) atom. In the seventh O site, O(7) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 13-63°. In the eighth O site, O(8) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 7-63°. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(3), and one Ir(4) atom. is represented by the CIF file [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.998
_cell_length_b   5.775
_cell_length_c   14.845
_cell_angle_alpha   90.998
_cell_angle_beta   89.772
_cell_angle_gamma   120.579
_symmetry_Int_Tables_number   1
_cell_volume   442.624
_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  0.978  0.008  0.746  1.0
  Ba  Ba1  1  0.022  0.991  0.254  1.0
  Ba  Ba2  1  0.265  0.693  0.877  1.0
  Ba  Ba3  1  0.334  0.672  0.590  1.0
  Ba  Ba4  1  0.736  0.307  0.123  1.0
  Ba  Ba5  1  0.665  0.328  0.410  1.0
  Mg  Mg6  1  0.500  0.500  1.000  1.0
  Ir  Ir7  1  0.000  1.000  0.000  1.0
  Ir  Ir8  1  0.999  1.000  0.500  1.0
  Ir  Ir9  1  0.351  0.685  0.160  1.0
  Ir  Ir10  1  0.333  0.658  0.351  1.0
  Ir  Ir11  1  0.649  0.315  0.840  1.0
  Ir  Ir12  1  0.667  0.342  0.649  1.0
  O  O13  1  0.098  0.287  0.406  1.0
  O  O14  1  0.703  0.783  0.094  1.0
  O  O15  1  0.902  0.713  0.594  1.0
  O  O16  1  0.297  0.217  0.906  1.0
  O  O17  1  0.247  0.946  0.085  1.0
  O  O18  1  0.124  0.814  0.412  1.0
  O  O19  1  0.754  0.054  0.915  1.0
  O  O20  1  0.876  0.185  0.588  1.0
  O  O21  1  0.630  0.786  0.447  1.0
  O  O22  1  0.171  0.402  0.051  1.0
  O  O23  1  0.370  0.215  0.552  1.0
  O  O24  1  0.830  0.598  0.949  1.0
  O  O25  1  0.523  0.488  0.746  1.0
  O  O26  1  0.477  0.511  0.254  1.0
  O  O27  1  0.490  0.033  0.737  1.0
  O  O28  1  0.943  0.465  0.748  1.0
  O  O29  1  0.510  0.967  0.263  1.0
  O  O30  1  0.057  0.536  0.252  1.0
[/CIF]
.