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(11), 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 Mg(1), one O(1), one O(14), one O(18), one O(2), one O(5), one O(6), one O(9), and two equivalent O(17) 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 11-coordinate geometry to one O(12), one O(14), 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 9-coordinate geometry to one O(11), one O(17), 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 square pyramids that share corners with two equivalent Ir(3)O6 octahedra,  a cornercorner with one O(18)Ba2MgIr2 square pyramid, corners with two equivalent O(17)Ba3Ir2 square pyramids,  an edgeedge with one Ir(4)O6 octahedra,  a faceface with one Ir(1)O6 octahedra, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. 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(3)O6 octahedra, corners with three equivalent Ir(5)O6 octahedra, and  a faceface with one Mg(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 22-32°. 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 16-23°. 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 distorted IrO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra, corners with two equivalent Mg(1)BaO5 square pyramids,  a faceface with one Ir(4)O6 octahedra, and  a faceface with one Mg(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 28-32°. 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,  an edgeedge with one Mg(1)BaO5 square pyramid, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-23°. 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 16-22°. 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 4-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 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(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 6-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 4-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 6-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 6-coordinate geometry to one Ba(3), two equivalent Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the eleventh O site, O(11) 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 twelfth O site, O(12) is bonded in a 5-coordinate geometry to 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 distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), one Mg(1), one Ir(3), 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 to one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom to form distorted OBa3Ir2 square pyramids that share  a cornercorner with one O(18)Ba2MgIr2 square pyramid, corners with two equivalent Mg(1)BaO5 square pyramids, corners with two equivalent O(17)Ba3Ir2 square pyramids, and  a faceface with one O(18)Ba2MgIr2 square pyramid. In the eighteenth O site, O(18) is bonded to one Ba(2), one Ba(5), one Mg(1), one Ir(3), and one Ir(4) atom to form distorted OBa2MgIr2 square pyramids that share  a cornercorner with one Mg(1)BaO5 square pyramid,  a cornercorner with one O(17)Ba3Ir2 square pyramid, and  a faceface with one O(17)Ba3Ir2 square pyramid.
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(11), 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(11) bond length is 3.25 Å. The Ba(1)-O(3) bond length is 2.59 Å. The Ba(1)-O(4) bond length is 2.72 Å. The Ba(1)-O(7) bond length is 2.76 Å. The Ba(1)-O(8) bond length is 3.23 Å. There is one shorter (2.90 Å) and one longer (3.00 Å) Ba(1)-O(13) bond length. There is one shorter (2.89 Å) and one longer (2.92 Å) Ba(1)-O(15) bond length. There is one shorter (2.89 Å) and one longer (2.99 Å) Ba(1)-O(16) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), one O(1), one O(14), one O(18), one O(2), one O(5), one O(6), one O(9), and two equivalent O(17) atoms. The Ba(2)-Mg(1) bond length is 2.86 Å. The Ba(2)-O(1) bond length is 2.50 Å. The Ba(2)-O(14) bond length is 2.60 Å. The Ba(2)-O(18) bond length is 2.61 Å. The Ba(2)-O(2) bond length is 3.16 Å. The Ba(2)-O(5) bond length is 3.22 Å. The Ba(2)-O(6) bond length is 2.78 Å. The Ba(2)-O(9) bond length is 2.79 Å. There is one shorter (2.93 Å) and one longer (2.94 Å) Ba(2)-O(17) bond length. 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. The Ba(3)-O(10) bond length is 2.63 Å. The Ba(3)-O(13) bond length is 2.81 Å. The Ba(3)-O(15) bond length is 3.13 Å. The Ba(3)-O(16) bond length is 2.80 Å. There is one shorter (2.97 Å) and one longer (2.98 Å) Ba(3)-O(12) bond length. There is one shorter (2.69 Å) and one longer (3.18 Å) Ba(3)-O(4) bond length. There is one shorter (2.68 Å) and one longer (3.21 Å) Ba(3)-O(7) bond length. 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. The Ba(4)-O(13) bond length is 3.12 Å. The Ba(4)-O(15) bond length is 2.88 Å. The Ba(4)-O(16) bond length is 3.15 Å. The Ba(4)-O(6) bond length is 2.73 Å. The Ba(4)-O(9) bond length is 2.73 Å. There is one shorter (2.76 Å) and one longer (3.13 Å) Ba(4)-O(11) bond length. There is one shorter (2.88 Å) and one longer (2.94 Å) Ba(4)-O(3) bond length. There is one shorter (2.70 Å) and one longer (3.21 Å) Ba(4)-O(8) bond length. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(12), one O(14), one O(18), one O(4), one O(7), two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms. The Ba(5)-O(12) bond length is 2.52 Å. The Ba(5)-O(14) bond length is 2.88 Å. The Ba(5)-O(18) bond length is 2.87 Å. The Ba(5)-O(4) bond length is 3.26 Å. The Ba(5)-O(7) bond length is 3.20 Å. Both Ba(5)-O(10) bond lengths are 2.95 Å. There is one shorter (2.73 Å) and one longer (3.20 Å) Ba(5)-O(2) bond length. There is one shorter (2.71 Å) and one longer (3.23 Å) Ba(5)-O(5) bond length. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one O(11), one O(17), 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 2.67 Å. The Ba(6)-O(17) bond length is 2.69 Å. The Ba(6)-O(8) bond length is 2.68 Å. There is one shorter (2.88 Å) and one longer (2.95 Å) Ba(6)-O(1) bond length. There is one shorter (2.71 Å) and one longer (3.19 Å) Ba(6)-O(6) bond length. There is one shorter (2.75 Å) and one longer (3.13 Å) Ba(6)-O(9) bond length. 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 square pyramids that share corners with two equivalent Ir(3)O6 octahedra,  a cornercorner with one O(18)Ba2MgIr2 square pyramid, corners with two equivalent O(17)Ba3Ir2 square pyramids,  an edgeedge with one Ir(4)O6 octahedra,  a faceface with one Ir(1)O6 octahedra, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Mg(1)-O(10) bond length is 2.03 Å. The Mg(1)-O(14) bond length is 2.07 Å. The Mg(1)-O(18) bond length is 2.08 Å. The Mg(1)-O(2) bond length is 2.04 Å. The Mg(1)-O(5) bond length is 2.03 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 IrO6 octahedra that share corners with three equivalent Ir(3)O6 octahedra, corners with three equivalent Ir(5)O6 octahedra, and  a faceface with one Mg(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 22-32°. The Ir(1)-O(10) bond length is 2.12 Å. The Ir(1)-O(12) bond length is 2.05 Å. The Ir(1)-O(2) bond length is 2.19 Å. The Ir(1)-O(4) bond length is 2.03 Å. The Ir(1)-O(5) bond length is 2.19 Å. The Ir(1)-O(7) bond length is 2.04 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 16-23°. The Ir(2)-O(1) bond length is 2.14 Å. The Ir(2)-O(11) bond length is 2.02 Å. The Ir(2)-O(3) bond length is 2.06 Å. The Ir(2)-O(6) bond length is 2.08 Å. The Ir(2)-O(8) bond length is 2.04 Å. The Ir(2)-O(9) bond length is 2.07 Å. 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 distorted IrO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra, corners with two equivalent Mg(1)BaO5 square pyramids,  a faceface with one Ir(4)O6 octahedra, and  a faceface with one Mg(1)BaO5 square pyramid. The corner-sharing octahedral tilt angles range from 28-32°. The Ir(3)-O(10) bond length is 2.18 Å. The Ir(3)-O(14) bond length is 2.13 Å. The Ir(3)-O(17) bond length is 2.01 Å. The Ir(3)-O(18) bond length is 2.13 Å. The Ir(3)-O(2) bond length is 2.14 Å. The Ir(3)-O(5) bond length is 2.14 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 IrO6 octahedra that share corners with three equivalent Ir(2)O6 octahedra,  an edgeedge with one Mg(1)BaO5 square pyramid, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. The Ir(4)-O(1) bond length is 2.15 Å. The Ir(4)-O(14) bond length is 2.13 Å. The Ir(4)-O(17) bond length is 2.04 Å. The Ir(4)-O(18) bond length is 2.12 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-23°. The Ir(5)-O(12) bond length is 2.08 Å. The Ir(5)-O(13) bond length is 2.04 Å. The Ir(5)-O(15) bond length is 2.06 Å. The Ir(5)-O(16) bond length is 2.04 Å. The Ir(5)-O(4) bond length is 2.08 Å. The Ir(5)-O(7) bond length is 2.08 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 corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. The Ir(6)-O(11) bond length is 2.05 Å. The Ir(6)-O(13) bond length is 2.05 Å. The Ir(6)-O(15) bond length is 2.02 Å. The Ir(6)-O(16) bond length is 2.04 Å. The Ir(6)-O(3) bond length is 2.12 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 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 4-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 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(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 6-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 4-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 6-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 6-coordinate geometry to one Ba(3), two equivalent Ba(5), one Mg(1), one Ir(1), and one Ir(3) atom. In the eleventh O site, O(11) 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 twelfth O site, O(12) is bonded in a 5-coordinate geometry to 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 distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(5), one Mg(1), one Ir(3), 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 to one Ba(6), two equivalent Ba(2), one Ir(3), and one Ir(4) atom to form distorted OBa3Ir2 square pyramids that share  a cornercorner with one O(18)Ba2MgIr2 square pyramid, corners with two equivalent Mg(1)BaO5 square pyramids, corners with two equivalent O(17)Ba3Ir2 square pyramids, and  a faceface with one O(18)Ba2MgIr2 square pyramid. In the eighteenth O site, O(18) is bonded to one Ba(2), one Ba(5), one Mg(1), one Ir(3), and one Ir(4) atom to form distorted OBa2MgIr2 square pyramids that share  a cornercorner with one Mg(1)BaO5 square pyramid,  a cornercorner with one O(17)Ba3Ir2 square pyramid, and  a faceface with one O(17)Ba3Ir2 square pyramid.