LiBa6Nb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(4), one O(1), one O(10), one O(6), one O(8), and one O(9) atom. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), two equivalent O(5), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), one O(8), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(6), one O(8), one O(9), two equivalent O(7), and one Cl(1) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. In the second Nb site, Nb(2) is bonded to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. Ir(1) is bonded to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom to form distorted IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(1), one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) 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(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms.
LiBa6Nb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(4), one O(1), one O(10), one O(6), one O(8), and one O(9) atom. The Li(1)-Ba(4) bond length is 2.72 Å. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(10) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.75 Å. The Li(1)-O(8) bond length is 2.76 Å. The Li(1)-O(9) bond length is 1.82 Å. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. The Ba(1)-O(11) bond length is 2.57 Å. The Ba(1)-O(3) bond length is 2.57 Å. The Ba(1)-O(7) bond length is 2.58 Å. The Ba(1)-Cl(2) bond length is 3.24 Å. There is one shorter (3.39 Å) and one longer (3.40 Å) Ba(1)-Cl(1) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), two equivalent O(5), and one Cl(2) atom. The Ba(2)-O(1) bond length is 2.96 Å. The Ba(2)-O(10) bond length is 2.96 Å. The Ba(2)-O(12) bond length is 2.47 Å. The Ba(2)-O(2) bond length is 2.79 Å. The Ba(2)-O(4) bond length is 2.79 Å. Both Ba(2)-O(5) bond lengths are 3.00 Å. The Ba(2)-Cl(2) bond length is 3.15 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. The Ba(3)-O(2) bond length is 2.59 Å. The Ba(3)-O(4) bond length is 2.59 Å. The Ba(3)-O(5) bond length is 2.69 Å. The Ba(3)-Cl(1) bond length is 3.16 Å. Both Ba(3)-Cl(2) bond lengths are 3.36 Å. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), one O(8), and two equivalent O(12) atoms. The Ba(4)-O(1) bond length is 2.73 Å. The Ba(4)-O(10) bond length is 2.74 Å. The Ba(4)-O(2) bond length is 2.91 Å. The Ba(4)-O(4) bond length is 2.92 Å. The Ba(4)-O(5) bond length is 2.81 Å. The Ba(4)-O(6) bond length is 3.01 Å. The Ba(4)-O(8) bond length is 3.02 Å. Both Ba(4)-O(12) bond lengths are 3.01 Å. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(7), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. The Ba(5)-O(1) bond length is 2.90 Å. The Ba(5)-O(10) bond length is 2.90 Å. The Ba(5)-O(11) bond length is 3.23 Å. The Ba(5)-O(3) bond length is 3.25 Å. The Ba(5)-O(7) bond length is 2.70 Å. There is one shorter (2.92 Å) and one longer (3.35 Å) Ba(5)-O(6) bond length. There is one shorter (2.92 Å) and one longer (3.35 Å) Ba(5)-O(8) bond length. There is one shorter (3.02 Å) and one longer (3.04 Å) Ba(5)-O(9) bond length. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(6), one O(8), one O(9), two equivalent O(7), and one Cl(1) atom. The Ba(6)-O(11) bond length is 2.73 Å. The Ba(6)-O(3) bond length is 2.73 Å. The Ba(6)-O(6) bond length is 2.75 Å. The Ba(6)-O(8) bond length is 2.75 Å. The Ba(6)-O(9) bond length is 2.65 Å. There is one shorter (3.01 Å) and one longer (3.02 Å) Ba(6)-O(7) bond length. The Ba(6)-Cl(1) bond length is 3.22 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. The Nb(1)-O(1) bond length is 2.21 Å. The Nb(1)-O(10) bond length is 2.21 Å. The Nb(1)-O(12) bond length is 2.17 Å. The Nb(1)-O(2) bond length is 1.91 Å. The Nb(1)-O(4) bond length is 1.91 Å. The Nb(1)-O(5) bond length is 1.96 Å. In the second Nb site, Nb(2) is bonded to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share  a faceface with one Ir(1)O6 octahedra. The Nb(2)-O(11) bond length is 1.90 Å. The Nb(2)-O(3) bond length is 1.90 Å. The Nb(2)-O(6) bond length is 2.29 Å. The Nb(2)-O(7) bond length is 1.98 Å. The Nb(2)-O(8) bond length is 2.28 Å. The Nb(2)-O(9) bond length is 2.12 Å. Ir(1) is bonded to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom to form distorted IrO6 octahedra that share  a faceface with one Nb(1)O6 octahedra and  a faceface with one Nb(2)O6 octahedra. The Ir(1)-O(1) bond length is 2.14 Å. The Ir(1)-O(10) bond length is 2.14 Å. The Ir(1)-O(12) bond length is 2.03 Å. The Ir(1)-O(6) bond length is 2.09 Å. The Ir(1)-O(8) bond length is 2.09 Å. The Ir(1)-O(9) bond length is 2.10 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Li(1), one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) 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(6), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Ba(4), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ba(6), two equivalent Ba(5), one Nb(2), and one Ir(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), one Ba(4), one Ba(5), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ba(6), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms.