The material 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 11-coordinate geometry to 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 10-coordinate geometry to one O(1), one O(2), one O(5), one O(6), 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(10), one O(13), one O(15), one O(16), one O(2), 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(1), one O(13), one O(15), one O(16), 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 12-coordinate geometry to one O(12), one O(14), one O(17), one O(18), 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 5-coordinate geometry to one O(14), one O(17), one O(18), one O(9), and two equivalent O(6) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(11), one O(8), and one O(9) 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 18-24°. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom. 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 face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. 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 distorted face-sharing IrO6 octahedra. 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 18-21°. 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 face-sharing IrO6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Mg(1), one Ir(2), and one Ir(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(5), 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), 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 5-coordinate geometry to one Ba(2), two equivalent Ba(5), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) 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 seventh O site, O(7) is bonded in a 5-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), two equivalent Ba(4), one Mg(1), 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(4), one Ba(6), one Mg(1), 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(3), two equivalent Ba(5), one Ir(1), and one Ir(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Ba(4), one Mg(1), one Ir(2), and one Ir(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. 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 corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourteenth O site, O(14) is bonded to one Ba(5), one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifteenth O site, O(15) 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 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 6-coordinate geometry to one Ba(5), one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Ba(5), one Ba(6), two equivalent Ba(2), 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   5.850
_cell_length_b   5.950
_cell_length_c   15.032
_cell_angle_alpha   93.254
_cell_angle_beta   88.711
_cell_angle_gamma   122.010
_symmetry_Int_Tables_number   1
_cell_volume   442.949
_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  0.009  0.974  0.759  1.0
  Ba  Ba1  1  0.965  0.022  0.243  1.0
  Ba  Ba2  1  0.328  0.651  0.908  1.0
  Ba  Ba3  1  0.365  0.621  0.610  1.0
  Ba  Ba4  1  0.651  0.348  0.087  1.0
  Ba  Ba5  1  0.610  0.386  0.365  1.0
  Mg  Mg6  1  0.735  0.156  0.498  1.0
  Ir  Ir7  1  0.988  0.001  0.001  1.0
  Ir  Ir8  1  0.023  0.960  0.506  1.0
  Ir  Ir9  1  0.316  0.683  0.150  1.0
  Ir  Ir10  1  0.296  0.666  0.342  1.0
  Ir  Ir11  1  0.656  0.314  0.852  1.0
  Ir  Ir12  1  0.695  0.325  0.664  1.0
  O  O13  1  0.054  0.316  0.418  1.0
  O  O14  1  0.684  0.919  0.087  1.0
  O  O15  1  0.951  0.685  0.598  1.0
  O  O16  1  0.302  0.091  0.918  1.0
  O  O17  1  0.150  0.884  0.097  1.0
  O  O18  1  0.109  0.837  0.396  1.0
  O  O19  1  0.823  0.114  0.907  1.0
  O  O20  1  0.902  0.142  0.610  1.0
  O  O21  1  0.601  0.790  0.453  1.0
  O  O22  1  0.192  0.380  0.053  1.0
  O  O23  1  0.433  0.182  0.547  1.0
  O  O24  1  0.802  0.628  0.944  1.0
  O  O25  1  0.522  0.461  0.757  1.0
  O  O26  1  0.452  0.524  0.237  1.0
  O  O27  1  0.524  0.028  0.751  1.0
  O  O28  1  0.969  0.478  0.766  1.0
  O  O29  1  0.463  0.964  0.253  1.0
  O  O30  1  0.013  0.523  0.241  1.0
[/CIF]
.
The material 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 11-coordinate geometry to 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 10-coordinate geometry to one O(1), one O(2), one O(5), one O(6), 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(10), one O(13), one O(15), one O(16), one O(2), 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(1), one O(13), one O(15), one O(16), 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 12-coordinate geometry to one O(12), one O(14), one O(17), one O(18), 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 5-coordinate geometry to one O(14), one O(17), one O(18), one O(9), and two equivalent O(6) atoms. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(11), one O(8), and one O(9) 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 18-24°. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom. 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 face and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-24°. 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 distorted face-sharing IrO6 octahedra. 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 18-21°. 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 face-sharing IrO6 octahedra. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(4), one Mg(1), one Ir(2), and one Ir(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(5), 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), 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 5-coordinate geometry to one Ba(2), two equivalent Ba(5), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) 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 seventh O site, O(7) is bonded in a 5-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), two equivalent Ba(4), one Mg(1), 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(4), one Ba(6), one Mg(1), 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(3), two equivalent Ba(5), one Ir(1), and one Ir(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Ba(4), one Mg(1), one Ir(2), and one Ir(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom. 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 corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourteenth O site, O(14) is bonded to one Ba(5), one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifteenth O site, O(15) 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 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 6-coordinate geometry to one Ba(5), one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 6-coordinate geometry to one Ba(5), one Ba(6), two equivalent Ba(2), 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   5.850
_cell_length_b   5.950
_cell_length_c   15.032
_cell_angle_alpha   93.254
_cell_angle_beta   88.711
_cell_angle_gamma   122.010
_symmetry_Int_Tables_number   1
_cell_volume   442.949
_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  0.009  0.974  0.759  1.0
  Ba  Ba1  1  0.965  0.022  0.243  1.0
  Ba  Ba2  1  0.328  0.651  0.908  1.0
  Ba  Ba3  1  0.365  0.621  0.610  1.0
  Ba  Ba4  1  0.651  0.348  0.087  1.0
  Ba  Ba5  1  0.610  0.386  0.365  1.0
  Mg  Mg6  1  0.735  0.156  0.498  1.0
  Ir  Ir7  1  0.988  0.001  0.001  1.0
  Ir  Ir8  1  0.023  0.960  0.506  1.0
  Ir  Ir9  1  0.316  0.683  0.150  1.0
  Ir  Ir10  1  0.296  0.666  0.342  1.0
  Ir  Ir11  1  0.656  0.314  0.852  1.0
  Ir  Ir12  1  0.695  0.325  0.664  1.0
  O  O13  1  0.054  0.316  0.418  1.0
  O  O14  1  0.684  0.919  0.087  1.0
  O  O15  1  0.951  0.685  0.598  1.0
  O  O16  1  0.302  0.091  0.918  1.0
  O  O17  1  0.150  0.884  0.097  1.0
  O  O18  1  0.109  0.837  0.396  1.0
  O  O19  1  0.823  0.114  0.907  1.0
  O  O20  1  0.902  0.142  0.610  1.0
  O  O21  1  0.601  0.790  0.453  1.0
  O  O22  1  0.192  0.380  0.053  1.0
  O  O23  1  0.433  0.182  0.547  1.0
  O  O24  1  0.802  0.628  0.944  1.0
  O  O25  1  0.522  0.461  0.757  1.0
  O  O26  1  0.452  0.524  0.237  1.0
  O  O27  1  0.524  0.028  0.751  1.0
  O  O28  1  0.969  0.478  0.766  1.0
  O  O29  1  0.463  0.964  0.253  1.0
  O  O30  1  0.013  0.523  0.241  1.0
[/CIF]
.