Zr2Ir6B crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent Zr(1)Ir12 cuboctahedra, faces with six equivalent Zr(1)Ir12 cuboctahedra, and faces with four equivalent B(1)Ir6 octahedra. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Zr(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing IrZr4B2 octahedra. The corner-sharing octahedra are not tilted. In the second Ir site, Ir(2) is bonded in a distorted square co-planar geometry to four equivalent Zr(1) atoms. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to four equivalent Zr(1) and one B(1) atom. B(1) is bonded to two equivalent Ir(3) and four equivalent Ir(1) atoms to form BIr6 octahedra that share corners with four equivalent B(1)Ir6 octahedra and faces with eight equivalent Zr(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.
Zr2Ir6B crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form ZrIr12 cuboctahedra that share corners with twelve equivalent Zr(1)Ir12 cuboctahedra, faces with six equivalent Zr(1)Ir12 cuboctahedra, and faces with four equivalent B(1)Ir6 octahedra. All Zr(1)-Ir(1) bond lengths are 2.94 Å. All Zr(1)-Ir(2) bond lengths are 2.81 Å. All Zr(1)-Ir(3) bond lengths are 2.91 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Zr(1) and two equivalent B(1) atoms to form a mixture of distorted corner, edge, and face-sharing IrZr4B2 octahedra. The corner-sharing octahedra are not tilted. Both Ir(1)-B(1) bond lengths are 2.06 Å. In the second Ir site, Ir(2) is bonded in a distorted square co-planar geometry to four equivalent Zr(1) atoms. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to four equivalent Zr(1) and one B(1) atom. The Ir(3)-B(1) bond length is 2.10 Å. B(1) is bonded to two equivalent Ir(3) and four equivalent Ir(1) atoms to form BIr6 octahedra that share corners with four equivalent B(1)Ir6 octahedra and faces with eight equivalent Zr(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.