The material structure 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 10-coordinate geometry to one O(12), one O(3), one O(4), one O(7), 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 11-coordinate geometry to one O(1), one O(2), one O(5), 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 10-coordinate geometry to one O(10), one O(13), one O(15), one O(16), 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 11-coordinate geometry to 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 1-coordinate geometry to one O(12), one O(4), one O(7), two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(17), one O(6), one O(8), one O(9), and two equivalent O(1) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(18), one O(2), and one O(5) atom. 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. 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 17-25°. In the third Ir site, Ir(3) is bonded to one O(10), one O(14), one O(17), one O(18), one O(2), and one O(5) atom to form a mixture of distorted corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. 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 a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(6), 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(2), two equivalent 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), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent 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), one 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 4-coordinate geometry to 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 4-coordinate geometry to one Ba(2), one Ba(4), one Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded to one Ba(3), two equivalent Ba(5), one Ir(1), and one Ir(3) atom to form distorted OBa3Ir2 trigonal bipyramids that share  a cornercorner with one O(12)Ba4Ir2 octahedra,  a cornercorner with one O(13)Ba4Ir2 octahedra,  a cornercorner with one O(15)Ba4Ir2 octahedra,  a cornercorner with one O(16)Ba4Ir2 octahedra, corners with two equivalent O(10)Ba3Ir2 trigonal bipyramids, and edges with two equivalent O(12)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-62°. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to 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 OBa4Ir2 octahedra that share  a cornercorner with one O(15)Ba4Ir2 octahedra, corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid, edges with two equivalent O(15)Ba4Ir2 octahedra, edges with two equivalent O(10)Ba3Ir2 trigonal bipyramids,  a faceface with one O(13)Ba4Ir2 octahedra, and  a faceface with one O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 12-60°. In the thirteenth O site, O(13) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid,  a faceface with one O(12)Ba4Ir2 octahedra, faces with two equivalent O(15)Ba4Ir2 octahedra, and faces with two equivalent O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the fifteenth O site, O(15) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share  a cornercorner with one O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid, edges with two equivalent O(12)Ba4Ir2 octahedra, faces with two equivalent O(13)Ba4Ir2 octahedra, and faces with two equivalent O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 11-61°. In the sixteenth O site, O(16) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid,  a faceface with one O(12)Ba4Ir2 octahedra, faces with two equivalent O(13)Ba4Ir2 octahedra, and faces with two equivalent O(15)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Mg(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   5.682
_cell_length_b   5.800
_cell_length_c   15.145
_cell_angle_alpha   93.833
_cell_angle_beta   89.761
_cell_angle_gamma   119.268
_symmetry_Int_Tables_number   1
_cell_volume   434.204
_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  0.004  0.998  0.755  1.0
  Ba  Ba1  1  0.974  0.930  0.257  1.0
  Ba  Ba2  1  0.350  0.696  0.892  1.0
  Ba  Ba3  1  0.337  0.653  0.594  1.0
  Ba  Ba4  1  0.719  0.440  0.043  1.0
  Ba  Ba5  1  0.647  0.271  0.427  1.0
  Mg  Mg6  1  0.618  0.213  0.204  1.0
  Ir  Ir7  1  0.035  0.064  0.005  1.0
  Ir  Ir8  1  0.990  0.956  0.502  1.0
  Ir  Ir9  1  0.345  0.682  0.158  1.0
  Ir  Ir10  1  0.309  0.596  0.349  1.0
  Ir  Ir11  1  0.675  0.340  0.840  1.0
  Ir  Ir12  1  0.670  0.321  0.654  1.0
  O  O13  1  0.130  0.222  0.401  1.0
  O  O14  1  0.730  0.978  0.107  1.0
  O  O15  1  0.854  0.697  0.602  1.0
  O  O16  1  0.325  0.154  0.910  1.0
  O  O17  1  0.255  0.978  0.106  1.0
  O  O18  1  0.121  0.714  0.443  1.0
  O  O19  1  0.826  0.148  0.912  1.0
  O  O20  1  0.864  0.193  0.566  1.0
  O  O21  1  0.623  0.721  0.440  1.0
  O  O22  1  0.226  0.456  0.045  1.0
  O  O23  1  0.347  0.185  0.567  1.0
  O  O24  1  0.857  0.708  0.913  1.0
  O  O25  1  0.518  0.475  0.749  1.0
  O  O26  1  0.476  0.474  0.238  1.0
  O  O27  1  0.524  0.032  0.742  1.0
  O  O28  1  0.969  0.475  0.750  1.0
  O  O29  1  0.469  0.924  0.278  1.0
  O  O30  1  0.016  0.471  0.242  1.0
[/CIF]
.
The material structure 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 10-coordinate geometry to one O(12), one O(3), one O(4), one O(7), 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 11-coordinate geometry to one O(1), one O(2), one O(5), 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 10-coordinate geometry to one O(10), one O(13), one O(15), one O(16), 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 11-coordinate geometry to 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 1-coordinate geometry to one O(12), one O(4), one O(7), two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(17), one O(6), one O(8), one O(9), and two equivalent O(1) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(18), one O(2), and one O(5) atom. 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 8-42°. 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 17-25°. In the third Ir site, Ir(3) is bonded to one O(10), one O(14), one O(17), one O(18), one O(2), and one O(5) atom to form a mixture of distorted corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. 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 a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(6), 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(2), two equivalent 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), two equivalent Ba(4), one Ir(2), and one Ir(6) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent 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), one 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 4-coordinate geometry to 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 4-coordinate geometry to one Ba(2), one Ba(4), one Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded to one Ba(3), two equivalent Ba(5), one Ir(1), and one Ir(3) atom to form distorted OBa3Ir2 trigonal bipyramids that share  a cornercorner with one O(12)Ba4Ir2 octahedra,  a cornercorner with one O(13)Ba4Ir2 octahedra,  a cornercorner with one O(15)Ba4Ir2 octahedra,  a cornercorner with one O(16)Ba4Ir2 octahedra, corners with two equivalent O(10)Ba3Ir2 trigonal bipyramids, and edges with two equivalent O(12)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-62°. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to 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 OBa4Ir2 octahedra that share  a cornercorner with one O(15)Ba4Ir2 octahedra, corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid, edges with two equivalent O(15)Ba4Ir2 octahedra, edges with two equivalent O(10)Ba3Ir2 trigonal bipyramids,  a faceface with one O(13)Ba4Ir2 octahedra, and  a faceface with one O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 12-60°. In the thirteenth O site, O(13) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid,  a faceface with one O(12)Ba4Ir2 octahedra, faces with two equivalent O(15)Ba4Ir2 octahedra, and faces with two equivalent O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the fifteenth O site, O(15) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share  a cornercorner with one O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid, edges with two equivalent O(12)Ba4Ir2 octahedra, faces with two equivalent O(13)Ba4Ir2 octahedra, and faces with two equivalent O(16)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 11-61°. In the sixteenth O site, O(16) is bonded to one Ba(3), one Ba(4), two equivalent Ba(1), one Ir(5), and one Ir(6) atom to form distorted OBa4Ir2 octahedra that share corners with two equivalent O(12)Ba4Ir2 octahedra, corners with two equivalent O(13)Ba4Ir2 octahedra, corners with two equivalent O(15)Ba4Ir2 octahedra, corners with two equivalent O(16)Ba4Ir2 octahedra,  a cornercorner with one O(10)Ba3Ir2 trigonal bipyramid,  a faceface with one O(12)Ba4Ir2 octahedra, faces with two equivalent O(13)Ba4Ir2 octahedra, and faces with two equivalent O(15)Ba4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-61°. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Ba(2), one Mg(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   5.682
_cell_length_b   5.800
_cell_length_c   15.145
_cell_angle_alpha   93.833
_cell_angle_beta   89.761
_cell_angle_gamma   119.268
_symmetry_Int_Tables_number   1
_cell_volume   434.204
_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  0.004  0.998  0.755  1.0
  Ba  Ba1  1  0.974  0.930  0.257  1.0
  Ba  Ba2  1  0.350  0.696  0.892  1.0
  Ba  Ba3  1  0.337  0.653  0.594  1.0
  Ba  Ba4  1  0.719  0.440  0.043  1.0
  Ba  Ba5  1  0.647  0.271  0.427  1.0
  Mg  Mg6  1  0.618  0.213  0.204  1.0
  Ir  Ir7  1  0.035  0.064  0.005  1.0
  Ir  Ir8  1  0.990  0.956  0.502  1.0
  Ir  Ir9  1  0.345  0.682  0.158  1.0
  Ir  Ir10  1  0.309  0.596  0.349  1.0
  Ir  Ir11  1  0.675  0.340  0.840  1.0
  Ir  Ir12  1  0.670  0.321  0.654  1.0
  O  O13  1  0.130  0.222  0.401  1.0
  O  O14  1  0.730  0.978  0.107  1.0
  O  O15  1  0.854  0.697  0.602  1.0
  O  O16  1  0.325  0.154  0.910  1.0
  O  O17  1  0.255  0.978  0.106  1.0
  O  O18  1  0.121  0.714  0.443  1.0
  O  O19  1  0.826  0.148  0.912  1.0
  O  O20  1  0.864  0.193  0.566  1.0
  O  O21  1  0.623  0.721  0.440  1.0
  O  O22  1  0.226  0.456  0.045  1.0
  O  O23  1  0.347  0.185  0.567  1.0
  O  O24  1  0.857  0.708  0.913  1.0
  O  O25  1  0.518  0.475  0.749  1.0
  O  O26  1  0.476  0.474  0.238  1.0
  O  O27  1  0.524  0.032  0.742  1.0
  O  O28  1  0.969  0.475  0.750  1.0
  O  O29  1  0.469  0.924  0.278  1.0
  O  O30  1  0.016  0.471  0.242  1.0
[/CIF]
.