Ba6Ca2RuIr3O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(5), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(6), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(3)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Ba site, Ba(3) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ir(2)O6 octahedra, faces with three equivalent Ca(2)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth Ba site, Ba(4) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ir(3)O6 octahedra, faces with three equivalent Ca(2)O6 octahedra, and faces with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra,  a faceface with one Ca(2)O6 octahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with three equivalent Ir(2)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra,  a faceface with one Ca(2)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ca site, Ca(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Ir(2)O6 octahedra, corners with three equivalent Ir(3)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Ir site, Ir(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Ir site, Ir(3) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form IrO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(2), one Ca(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Ca(2), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(3), one Ca(2), and one Ir(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the sixth O site, O(6) is bonded to one Ba(2), one Ba(3), two equivalent Ba(6), one Ru(1), and one Ir(3) atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°.
Ba6Ca2RuIr3O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(5), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ir(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ru(1)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(1)-O(1) bond lengths are 3.08 Å. All Ba(1)-O(5) bond lengths are 2.98 Å. All Ba(1)-O(2) bond lengths are 2.99 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(2), three equivalent O(6), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ir(3)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ir(1)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ba(2)-O(2) bond lengths are 3.07 Å. All Ba(2)-O(6) bond lengths are 2.96 Å. All Ba(2)-O(1) bond lengths are 2.99 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(3), three equivalent O(6), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ru(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Ir(2)O6 octahedra, faces with three equivalent Ca(2)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(3)-O(3) bond lengths are 3.07 Å. All Ba(3)-O(6) bond lengths are 2.96 Å. All Ba(3)-O(4) bond lengths are 2.99 Å. In the fourth Ba site, Ba(4) is bonded to three equivalent O(4), three equivalent O(5), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ir(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ir(3)O6 octahedra, faces with three equivalent Ca(2)O6 octahedra, and faces with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(4)-O(4) bond lengths are 3.06 Å. All Ba(4)-O(5) bond lengths are 2.99 Å. All Ba(4)-O(3) bond lengths are 2.99 Å. In the fifth Ba site, Ba(5) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra,  a faceface with one Ca(2)O6 octahedra, faces with three equivalent Ir(1)O6 octahedra, and faces with three equivalent Ir(2)O6 octahedra. All Ba(5)-O(2) bond lengths are 3.01 Å. All Ba(5)-O(3) bond lengths are 3.01 Å. All Ba(5)-O(5) bond lengths are 2.99 Å. In the sixth Ba site, Ba(6) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra,  a faceface with one Ca(2)O6 octahedra, faces with three equivalent Ru(1)O6 octahedra, and faces with three equivalent Ir(3)O6 octahedra. All Ba(6)-O(1) bond lengths are 3.00 Å. All Ba(6)-O(4) bond lengths are 2.99 Å. All Ba(6)-O(6) bond lengths are 2.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CaO6 octahedra that share corners with three equivalent Ru(1)O6 octahedra, corners with three equivalent Ir(1)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Ca(1)-O(1) bond lengths are 2.28 Å. All Ca(1)-O(2) bond lengths are 2.25 Å. In the second Ca site, Ca(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Ir(2)O6 octahedra, corners with three equivalent Ir(3)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Ca(2)-O(3) bond lengths are 2.26 Å. All Ca(2)-O(4) bond lengths are 2.26 Å. Ru(1) is bonded to three equivalent O(1) and three equivalent O(6) atoms to form RuO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ru(1)-O(1) bond lengths are 1.92 Å. All Ru(1)-O(6) bond lengths are 2.07 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Ir(2)O6 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-O(2) bond lengths are 1.94 Å. All Ir(1)-O(5) bond lengths are 2.06 Å. In the second Ir site, Ir(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form IrO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ir(2)-O(3) bond lengths are 1.94 Å. All Ir(2)-O(5) bond lengths are 2.06 Å. In the third Ir site, Ir(3) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form IrO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ru(1)O6 octahedra. The corner-sharing octahedra are not tilted. All Ir(3)-O(4) bond lengths are 1.95 Å. All Ir(3)-O(6) bond lengths are 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(2), one Ca(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Ca(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Ca(2), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(3), one Ca(2), and one Ir(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 4-60°. In the sixth O site, O(6) is bonded to one Ba(2), one Ba(3), two equivalent Ba(6), one Ru(1), and one Ir(3) atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedral tilt angles range from 4-60°.