The material structure described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(8), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(5), one O(7), two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one Mg(1), one O(10), one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Mg(1) is bonded in a trigonal planar geometry to two equivalent Ba(4), one O(8), and two equivalent O(10) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 7-32°. In the second Ir site, Ir(2) is bonded to one O(1), one O(3), one O(5), one O(8), and two equivalent O(10) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third Ir site, Ir(3) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(9) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. There are ten inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the second O site, O(5) is bonded to one Ba(3), two equivalent Ba(4), one Ir(1), and one Ir(2) atom to form distorted OBa3Ir2 trigonal bipyramids that share  a cornercorner with one O(7)Ba4Ir2 octahedra, corners with two equivalent O(9)Ba4Ir2 octahedra, and corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the fourth O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ir(3) atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(7)Ba4Ir2 octahedra, corners with four equivalent O(9)Ba4Ir2 octahedra, corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids, and faces with four equivalent O(9)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the fifth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Mg(1), and two equivalent Ir(2) atoms. In the sixth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ir(3) atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(7)Ba4Ir2 octahedra, corners with four equivalent O(9)Ba4Ir2 octahedra, corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids, faces with two equivalent O(7)Ba4Ir2 octahedra, and faces with two equivalent O(9)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the seventh O site, O(10) is bonded in a 3-coordinate geometry to one Ba(4), two equivalent Ba(2), one Mg(1), and two equivalent Ir(2) atoms. In the eighth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ir(1), and one Ir(2) atom. In the ninth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the tenth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ir(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   15.166
_cell_angle_alpha   91.675
_cell_angle_beta   91.675
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   438.587
_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  0.999  0.001  0.750  1.0
  Ba  Ba1  1  0.013  0.987  0.250  1.0
  Ba  Ba2  1  0.343  0.677  0.897  1.0
  Ba  Ba3  1  0.323  0.657  0.603  1.0
  Ba  Ba4  1  0.708  0.375  0.054  1.0
  Ba  Ba5  1  0.625  0.292  0.446  1.0
  Mg  Mg6  1  0.681  0.319  0.250  1.0
  Ir  Ir7  1  0.032  0.035  0.001  1.0
  Ir  Ir8  1  0.965  0.968  0.499  1.0
  Ir  Ir9  1  0.370  0.695  0.152  1.0
  Ir  Ir10  1  0.305  0.630  0.348  1.0
  Ir  Ir11  1  0.669  0.337  0.842  1.0
  Ir  Ir12  1  0.663  0.331  0.658  1.0
  O  O13  1  0.073  0.255  0.403  1.0
  O  O14  1  0.745  0.927  0.097  1.0
  O  O15  1  0.859  0.686  0.594  1.0
  O  O16  1  0.314  0.141  0.906  1.0
  O  O17  1  0.247  0.947  0.095  1.0
  O  O18  1  0.053  0.753  0.405  1.0
  O  O19  1  0.817  0.129  0.910  1.0
  O  O20  1  0.871  0.183  0.590  1.0
  O  O21  1  0.571  0.768  0.454  1.0
  O  O22  1  0.232  0.429  0.046  1.0
  O  O23  1  0.328  0.149  0.572  1.0
  O  O24  1  0.851  0.672  0.928  1.0
  O  O25  1  0.515  0.485  0.750  1.0
  O  O26  1  0.491  0.509  0.250  1.0
  O  O27  1  0.516  0.039  0.746  1.0
  O  O28  1  0.961  0.484  0.754  1.0
  O  O29  1  0.490  0.954  0.271  1.0
  O  O30  1  0.046  0.510  0.229  1.0
[/CIF]
.
The material structure described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(8), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(5), one O(7), two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one Mg(1), one O(10), one O(2), one O(4), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Mg(1) is bonded in a trigonal planar geometry to two equivalent Ba(4), one O(8), and two equivalent O(10) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 7-32°. In the second Ir site, Ir(2) is bonded to one O(1), one O(3), one O(5), one O(8), and two equivalent O(10) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. In the third Ir site, Ir(3) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(9) atoms to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. There are ten inequivalent O sites. In the first O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the second O site, O(5) is bonded to one Ba(3), two equivalent Ba(4), one Ir(1), and one Ir(2) atom to form distorted OBa3Ir2 trigonal bipyramids that share  a cornercorner with one O(7)Ba4Ir2 octahedra, corners with two equivalent O(9)Ba4Ir2 octahedra, and corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-60°. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the fourth O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ir(3) atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(7)Ba4Ir2 octahedra, corners with four equivalent O(9)Ba4Ir2 octahedra, corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids, and faces with four equivalent O(9)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the fifth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Mg(1), and two equivalent Ir(2) atoms. In the sixth O site, O(9) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ir(3) atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(7)Ba4Ir2 octahedra, corners with four equivalent O(9)Ba4Ir2 octahedra, corners with two equivalent O(5)Ba3Ir2 trigonal bipyramids, faces with two equivalent O(7)Ba4Ir2 octahedra, and faces with two equivalent O(9)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the seventh O site, O(10) is bonded in a 3-coordinate geometry to one Ba(4), two equivalent Ba(2), one Mg(1), and two equivalent Ir(2) atoms. In the eighth O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ir(1), and one Ir(2) atom. In the ninth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Ir(1), and one Ir(3) atom. In the tenth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ir(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   15.166
_cell_angle_alpha   91.675
_cell_angle_beta   91.675
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   438.587
_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  0.999  0.001  0.750  1.0
  Ba  Ba1  1  0.013  0.987  0.250  1.0
  Ba  Ba2  1  0.343  0.677  0.897  1.0
  Ba  Ba3  1  0.323  0.657  0.603  1.0
  Ba  Ba4  1  0.708  0.375  0.054  1.0
  Ba  Ba5  1  0.625  0.292  0.446  1.0
  Mg  Mg6  1  0.681  0.319  0.250  1.0
  Ir  Ir7  1  0.032  0.035  0.001  1.0
  Ir  Ir8  1  0.965  0.968  0.499  1.0
  Ir  Ir9  1  0.370  0.695  0.152  1.0
  Ir  Ir10  1  0.305  0.630  0.348  1.0
  Ir  Ir11  1  0.669  0.337  0.842  1.0
  Ir  Ir12  1  0.663  0.331  0.658  1.0
  O  O13  1  0.073  0.255  0.403  1.0
  O  O14  1  0.745  0.927  0.097  1.0
  O  O15  1  0.859  0.686  0.594  1.0
  O  O16  1  0.314  0.141  0.906  1.0
  O  O17  1  0.247  0.947  0.095  1.0
  O  O18  1  0.053  0.753  0.405  1.0
  O  O19  1  0.817  0.129  0.910  1.0
  O  O20  1  0.871  0.183  0.590  1.0
  O  O21  1  0.571  0.768  0.454  1.0
  O  O22  1  0.232  0.429  0.046  1.0
  O  O23  1  0.328  0.149  0.572  1.0
  O  O24  1  0.851  0.672  0.928  1.0
  O  O25  1  0.515  0.485  0.750  1.0
  O  O26  1  0.491  0.509  0.250  1.0
  O  O27  1  0.516  0.039  0.746  1.0
  O  O28  1  0.961  0.484  0.754  1.0
  O  O29  1  0.490  0.954  0.271  1.0
  O  O30  1  0.046  0.510  0.229  1.0
[/CIF]
.