Ba3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the third Ba site, Ba(3) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ir(1) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom.
Ba3IrF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ba(1)-F(1) bond lengths are 2.79 Å. Both Ba(1)-F(2) bond lengths are 2.68 Å. Both Ba(1)-F(3) bond lengths are 2.67 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ba(2)-F(1) bond lengths are 2.73 Å. Both Ba(2)-F(2) bond lengths are 2.78 Å. Both Ba(2)-F(3) bond lengths are 2.93 Å. In the third Ba site, Ba(3) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ba(3)-F(1) bond lengths are 2.73 Å. Both Ba(3)-F(2) bond lengths are 2.65 Å. Both Ba(3)-F(3) bond lengths are 2.65 Å. Ir(1) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(3) atoms. Both Ir(1)-F(1) bond lengths are 2.12 Å. Both Ir(1)-F(3) bond lengths are 2.67 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(3) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Ir(1) atom.