Hf2Ir6B crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form HfIr12 cuboctahedra that share corners with twelve equivalent Hf(1)Ir12 cuboctahedra, faces with six equivalent Hf(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 Hf(1) and two equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing IrHf4B2 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 Hf(1) atoms. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to four equivalent Hf(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 Hf(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.
Hf2Ir6B crystallizes in the tetragonal P4/mmm space group. Hf(1) is bonded to four equivalent Ir(1), four equivalent Ir(2), and four equivalent Ir(3) atoms to form HfIr12 cuboctahedra that share corners with twelve equivalent Hf(1)Ir12 cuboctahedra, faces with six equivalent Hf(1)Ir12 cuboctahedra, and faces with four equivalent B(1)Ir6 octahedra. All Hf(1)-Ir(1) bond lengths are 2.92 Å. All Hf(1)-Ir(2) bond lengths are 2.77 Å. All Hf(1)-Ir(3) bond lengths are 2.88 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to four equivalent Hf(1) and two equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing IrHf4B2 octahedra. The corner-sharing octahedra are not tilted. Both Ir(1)-B(1) bond lengths are 2.03 Å. In the second Ir site, Ir(2) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) atoms. In the third Ir site, Ir(3) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and one B(1) atom. The Ir(3)-B(1) bond length is 2.07 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 Hf(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.