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 6-coordinate geometry to one O(1), one O(14), one O(6), two equivalent O(17), and two equivalent O(18) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), 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 9-coordinate geometry to one Ir(3), one O(12), one O(4), one O(5), one O(7), two equivalent O(10), and two equivalent O(2) atoms. In the sixth Ba site, Ba(6) is bonded in a 12-coordinate geometry to one O(11), one O(14), one O(17), 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 in a 3-coordinate geometry to one O(14), one O(17), and one O(2) 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 12-20°. 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 17-22°. In the third Ir site, Ir(3) is bonded in a 3-coordinate geometry to one Ba(5), one O(10), one O(18), 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. 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 12-20°. 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 20-22°. There are eighteen inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(3), two equivalent Ba(5), one Mg(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-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 to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), 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 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 4-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(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded in a 2-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 5-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 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 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 a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(6), one Mg(1), and one Ir(4) atom. 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 5-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom.
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. The Ba(1)-O(12) bond length is 3.23 Å. The Ba(1)-O(3) bond length is 2.74 Å. The Ba(1)-O(4) bond length is 2.75 Å. The Ba(1)-O(7) bond length is 2.88 Å. The Ba(1)-O(8) bond length is 2.76 Å. There is one shorter (2.92 Å) and one longer (3.10 Å) Ba(1)-O(13) bond length. There is one shorter (2.97 Å) and one longer (3.02 Å) Ba(1)-O(15) bond length. There is one shorter (2.88 Å) and one longer (2.92 Å) Ba(1)-O(16) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(6), two equivalent O(17), and two equivalent O(18) atoms. The Ba(2)-O(1) bond length is 2.59 Å. The Ba(2)-O(14) bond length is 2.77 Å. The Ba(2)-O(6) bond length is 2.60 Å. There is one shorter (2.80 Å) and one longer (3.18 Å) Ba(2)-O(17) bond length. There is one shorter (2.89 Å) and one longer (2.91 Å) Ba(2)-O(18) bond length. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), 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. The Ba(3)-O(10) bond length is 2.96 Å. The Ba(3)-O(13) bond length is 3.01 Å. The Ba(3)-O(15) bond length is 3.14 Å. The Ba(3)-O(16) bond length is 2.85 Å. The Ba(3)-O(2) bond length is 3.23 Å. The Ba(3)-O(5) bond length is 3.15 Å. There is one shorter (2.74 Å) and one longer (3.28 Å) Ba(3)-O(12) bond length. There is one shorter (2.81 Å) and one longer (2.97 Å) Ba(3)-O(4) bond length. There is one shorter (2.68 Å) and one longer (3.33 Å) Ba(3)-O(7) bond length. 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. The Ba(4)-O(1) bond length is 3.17 Å. The Ba(4)-O(13) bond length is 2.86 Å. The Ba(4)-O(15) bond length is 2.84 Å. The Ba(4)-O(16) bond length is 3.20 Å. The Ba(4)-O(6) bond length is 3.18 Å. The Ba(4)-O(9) bond length is 2.64 Å. There is one shorter (2.92 Å) and one longer (2.97 Å) Ba(4)-O(11) bond length. There is one shorter (2.72 Å) and one longer (3.26 Å) Ba(4)-O(3) bond length. There is one shorter (2.77 Å) and one longer (3.24 Å) Ba(4)-O(8) bond length. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one Ir(3), one O(12), one O(4), one O(5), one O(7), two equivalent O(10), and two equivalent O(2) atoms. The Ba(5)-Ir(3) bond length is 3.03 Å. The Ba(5)-O(12) bond length is 2.64 Å. The Ba(5)-O(4) bond length is 2.76 Å. The Ba(5)-O(5) bond length is 2.61 Å. The Ba(5)-O(7) bond length is 2.89 Å. There is one shorter (2.74 Å) and one longer (3.24 Å) Ba(5)-O(10) bond length. There is one shorter (2.93 Å) and one longer (2.94 Å) Ba(5)-O(2) bond length. In the sixth Ba site, Ba(6) is bonded in a 12-coordinate geometry to one O(11), one O(14), one O(17), one O(18), one O(3), one O(8), two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms. The Ba(6)-O(11) bond length is 2.69 Å. The Ba(6)-O(14) bond length is 2.70 Å. The Ba(6)-O(17) bond length is 2.72 Å. The Ba(6)-O(18) bond length is 2.98 Å. The Ba(6)-O(3) bond length is 3.23 Å. The Ba(6)-O(8) bond length is 3.24 Å. There is one shorter (2.70 Å) and one longer (3.28 Å) Ba(6)-O(1) bond length. There is one shorter (2.76 Å) and one longer (3.26 Å) Ba(6)-O(6) bond length. There is one shorter (2.91 Å) and one longer (3.00 Å) Ba(6)-O(9) bond length. Mg(1) is bonded in a 3-coordinate geometry to one O(14), one O(17), and one O(2) atom. The Mg(1)-O(14) bond length is 1.95 Å. The Mg(1)-O(17) bond length is 1.96 Å. The Mg(1)-O(2) bond length is 1.90 Å. 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 12-20°. The Ir(1)-O(10) bond length is 2.02 Å. The Ir(1)-O(12) bond length is 2.05 Å. The Ir(1)-O(2) bond length is 1.95 Å. The Ir(1)-O(4) bond length is 2.17 Å. The Ir(1)-O(5) bond length is 2.02 Å. The Ir(1)-O(7) bond length is 2.07 Å. 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 17-22°. The Ir(2)-O(1) bond length is 2.03 Å. The Ir(2)-O(11) bond length is 2.07 Å. The Ir(2)-O(3) bond length is 2.04 Å. The Ir(2)-O(6) bond length is 2.02 Å. The Ir(2)-O(8) bond length is 2.02 Å. The Ir(2)-O(9) bond length is 2.08 Å. In the third Ir site, Ir(3) is bonded in a 3-coordinate geometry to one Ba(5), one O(10), one O(18), and one O(5) atom. The Ir(3)-O(10) bond length is 1.94 Å. The Ir(3)-O(18) bond length is 1.92 Å. The Ir(3)-O(5) bond length is 1.94 Å. 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 corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. The Ir(4)-O(1) bond length is 2.12 Å. The Ir(4)-O(14) bond length is 2.01 Å. The Ir(4)-O(17) bond length is 2.02 Å. The Ir(4)-O(18) bond length is 2.07 Å. The Ir(4)-O(6) bond length is 2.10 Å. The Ir(4)-O(9) bond length is 2.10 Å. 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 12-20°. The Ir(5)-O(12) bond length is 2.07 Å. The Ir(5)-O(13) bond length is 2.05 Å. The Ir(5)-O(15) bond length is 2.04 Å. The Ir(5)-O(16) bond length is 2.02 Å. The Ir(5)-O(4) bond length is 2.11 Å. The Ir(5)-O(7) bond length is 2.09 Å. 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 20-22°. The Ir(6)-O(11) bond length is 2.08 Å. The Ir(6)-O(13) bond length is 2.06 Å. The Ir(6)-O(15) bond length is 2.04 Å. The Ir(6)-O(16) bond length is 2.07 Å. The Ir(6)-O(3) bond length is 2.07 Å. The Ir(6)-O(8) bond length is 2.06 Å. There are eighteen inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(3), two equivalent Ba(5), one Mg(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 4-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 to one Ba(1), one Ba(5), two equivalent Ba(3), one Ir(1), and one Ir(5) atom to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-58°. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), 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 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 4-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(4), two equivalent Ba(6), one Ir(2), and one Ir(4) atom. In the tenth O site, O(10) is bonded in a 2-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 5-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 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 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 a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(6), one Mg(1), and one Ir(4) atom. 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 5-coordinate geometry to one Ba(6), two equivalent Ba(2), one Mg(1), and one Ir(4) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom.