The compound described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), two equivalent O(13), two equivalent O(15), and two equivalent O(16) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one Mg(1), one Ir(3), one O(1), one O(10), one O(6), one O(9), two equivalent O(14), two equivalent O(17), and two equivalent O(18) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one O(13), one O(15), one O(16), one O(2), one O(5), two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(15), one O(16), one O(6), one O(9), two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(2), one O(4), one O(5), one O(7), and two equivalent O(10) atoms. In the sixth Ba site, Ba(6) is bonded in a 11-coordinate geometry to one O(11), one O(14), one O(18), one O(3), one O(8), two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. Mg(1) is bonded to one Ba(2), one O(10), one O(14), one O(18), one O(2), and one O(5) atom to form distorted MgBaO5 trigonal bipyramids that share  a cornercorner with one O(1)Ba4Ir2 octahedra, corners with two equivalent Ir(4)O6 octahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ir(5)O6 octahedra and  a faceface with one Mg(1)BaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-21°. In the second Ir site, Ir(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to one Ba(2), one O(14), one O(17), one O(18), one O(2), and one O(5) atom. In the fourth Ir site, Ir(4) is bonded to one O(1), one O(14), one O(17), one O(18), one O(6), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ir(2)O6 octahedra and corners with two equivalent Mg(1)BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-23°. In the fifth Ir site, Ir(5) is bonded to one O(12), one O(13), one O(15), one O(16), one O(4), and one O(7) atom to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. In the sixth Ir site, Ir(6) is bonded to one O(11), one O(13), one O(15), one O(16), one O(3), and one O(8) atom to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(1)Ba4Ir2 octahedra and  a cornercorner with one Mg(1)BaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(5), one Mg(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ba(5), two equivalent Ba(2), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. is represented by the CIF card [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.989
_cell_length_c   15.047
_cell_angle_alpha   83.508
_cell_angle_beta   90.174
_cell_angle_gamma   118.803
_symmetry_Int_Tables_number   1
_cell_volume   446.613
_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  0.006  0.994  0.750  1.0
  Ba  Ba1  1  0.053  0.154  0.279  1.0
  Ba  Ba2  1  0.311  0.619  0.900  1.0
  Ba  Ba3  1  0.350  0.689  0.590  1.0
  Ba  Ba4  1  0.619  0.224  0.058  1.0
  Ba  Ba5  1  0.702  0.420  0.424  1.0
  Mg  Mg6  1  0.853  0.715  0.171  1.0
  Ir  Ir7  1  0.949  0.897  0.993  1.0
  Ir  Ir8  1  0.026  0.052  0.505  1.0
  Ir  Ir9  1  0.341  0.690  0.161  1.0
  Ir  Ir10  1  0.376  0.765  0.349  1.0
  Ir  Ir11  1  0.653  0.305  0.838  1.0
  Ir  Ir12  1  0.673  0.342  0.653  1.0
  O  O13  1  0.223  0.422  0.441  1.0
  O  O14  1  0.589  0.671  0.069  1.0
  O  O15  1  0.830  0.681  0.566  1.0
  O  O16  1  0.318  0.065  0.923  1.0
  O  O17  1  0.061  0.660  0.072  1.0
  O  O18  1  0.161  0.910  0.408  1.0
  O  O19  1  0.871  0.159  0.912  1.0
  O  O20  1  0.888  0.185  0.600  1.0
  O  O21  1  0.690  0.971  0.429  1.0
  O  O22  1  0.044  0.088  0.101  1.0
  O  O23  1  0.356  0.132  0.577  1.0
  O  O24  1  0.801  0.633  0.899  1.0
  O  O25  1  0.496  0.458  0.742  1.0
  O  O26  1  0.551  0.618  0.265  1.0
  O  O27  1  0.526  0.035  0.752  1.0
  O  O28  1  0.963  0.490  0.743  1.0
  O  O29  1  0.497  0.013  0.239  1.0
  O  O30  1  0.056  0.608  0.264  1.0
[/CIF]
.
The compound described by Ba6Mg(IrO3)6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), two equivalent O(13), two equivalent O(15), and two equivalent O(16) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one Mg(1), one Ir(3), one O(1), one O(10), one O(6), one O(9), two equivalent O(14), two equivalent O(17), and two equivalent O(18) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one O(13), one O(15), one O(16), one O(2), one O(5), two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(15), one O(16), one O(6), one O(9), two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(2), one O(4), one O(5), one O(7), and two equivalent O(10) atoms. In the sixth Ba site, Ba(6) is bonded in a 11-coordinate geometry to one O(11), one O(14), one O(18), one O(3), one O(8), two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. Mg(1) is bonded to one Ba(2), one O(10), one O(14), one O(18), one O(2), and one O(5) atom to form distorted MgBaO5 trigonal bipyramids that share  a cornercorner with one O(1)Ba4Ir2 octahedra, corners with two equivalent Ir(4)O6 octahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are six inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ir(5)O6 octahedra and  a faceface with one Mg(1)BaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 16-21°. In the second Ir site, Ir(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to one Ba(2), one O(14), one O(17), one O(18), one O(2), and one O(5) atom. In the fourth Ir site, Ir(4) is bonded to one O(1), one O(14), one O(17), one O(18), one O(6), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ir(2)O6 octahedra and corners with two equivalent Mg(1)BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-23°. In the fifth Ir site, Ir(5) is bonded to one O(12), one O(13), one O(15), one O(16), one O(4), and one O(7) atom to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. In the sixth Ir site, Ir(6) is bonded to one O(11), one O(13), one O(15), one O(16), one O(3), and one O(8) atom to form a mixture of face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(1)Ba4Ir2 octahedra and  a cornercorner with one Mg(1)BaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(5), one Mg(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(6), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the twelfth O site, O(12) is bonded to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ba(5), two equivalent Ba(2), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. is represented by the CIF card [CIF]
data_Ba6Mg(IrO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.703
_cell_length_b   5.989
_cell_length_c   15.047
_cell_angle_alpha   83.508
_cell_angle_beta   90.174
_cell_angle_gamma   118.803
_symmetry_Int_Tables_number   1
_cell_volume   446.613
_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  0.006  0.994  0.750  1.0
  Ba  Ba1  1  0.053  0.154  0.279  1.0
  Ba  Ba2  1  0.311  0.619  0.900  1.0
  Ba  Ba3  1  0.350  0.689  0.590  1.0
  Ba  Ba4  1  0.619  0.224  0.058  1.0
  Ba  Ba5  1  0.702  0.420  0.424  1.0
  Mg  Mg6  1  0.853  0.715  0.171  1.0
  Ir  Ir7  1  0.949  0.897  0.993  1.0
  Ir  Ir8  1  0.026  0.052  0.505  1.0
  Ir  Ir9  1  0.341  0.690  0.161  1.0
  Ir  Ir10  1  0.376  0.765  0.349  1.0
  Ir  Ir11  1  0.653  0.305  0.838  1.0
  Ir  Ir12  1  0.673  0.342  0.653  1.0
  O  O13  1  0.223  0.422  0.441  1.0
  O  O14  1  0.589  0.671  0.069  1.0
  O  O15  1  0.830  0.681  0.566  1.0
  O  O16  1  0.318  0.065  0.923  1.0
  O  O17  1  0.061  0.660  0.072  1.0
  O  O18  1  0.161  0.910  0.408  1.0
  O  O19  1  0.871  0.159  0.912  1.0
  O  O20  1  0.888  0.185  0.600  1.0
  O  O21  1  0.690  0.971  0.429  1.0
  O  O22  1  0.044  0.088  0.101  1.0
  O  O23  1  0.356  0.132  0.577  1.0
  O  O24  1  0.801  0.633  0.899  1.0
  O  O25  1  0.496  0.458  0.742  1.0
  O  O26  1  0.551  0.618  0.265  1.0
  O  O27  1  0.526  0.035  0.752  1.0
  O  O28  1  0.963  0.490  0.743  1.0
  O  O29  1  0.497  0.013  0.239  1.0
  O  O30  1  0.056  0.608  0.264  1.0
[/CIF]
.