Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 13-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), two equivalent Cu(6), four equivalent Cu(4), and four equivalent Cu(5) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(6), and three equivalent Cu(5) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(5) is bonded in a 12-coordinate geometry to two equivalent Hf(1), three equivalent Hf(2), one Cu(1), one Cu(2), one Cu(3), one Cu(6), and three equivalent Cu(4) atoms. In the second Cu site, Cu(6) is bonded in a 11-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), one Cu(1), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the third Cu site, Cu(1) is bonded to one Hf(1), four equivalent Hf(2), one Cu(2), one Cu(3), one Cu(6), two equivalent Cu(4), and two equivalent Cu(5) atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent Cu(2)Hf3Cu9 cuboctahedra, edges with two equivalent Cu(1)Hf5Cu7 cuboctahedra, and faces with two equivalent Cu(2)Hf3Cu9 cuboctahedra. In the fourth Cu site, Cu(2) is bonded to one Hf(1), two equivalent Hf(2), one Cu(1), two equivalent Cu(3), two equivalent Cu(5), and four equivalent Cu(4) atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent Cu(1)Hf5Cu7 cuboctahedra, faces with two equivalent Cu(2)Hf3Cu9 cuboctahedra, and faces with two equivalent Cu(1)Hf5Cu7 cuboctahedra. In the fifth Cu site, Cu(3) is bonded in a 12-coordinate geometry to one Hf(1), four equivalent Hf(2), one Cu(1), two equivalent Cu(2), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the sixth Cu site, Cu(4) is bonded in a 13-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), one Cu(1), one Cu(3), one Cu(4), one Cu(6), two equivalent Cu(2), and three equivalent Cu(5) atoms.
Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 13-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), two equivalent Cu(6), four equivalent Cu(4), and four equivalent Cu(5) atoms. The Hf(1)-Cu(1) bond length is 2.89 Å. The Hf(1)-Cu(2) bond length is 2.87 Å. The Hf(1)-Cu(3) bond length is 3.02 Å. There is one shorter (2.61 Å) and one longer (3.07 Å) Hf(1)-Cu(6) bond length. There are two shorter (2.77 Å) and two longer (2.92 Å) Hf(1)-Cu(4) bond lengths. There are two shorter (2.73 Å) and two longer (2.77 Å) Hf(1)-Cu(5) bond lengths. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), two equivalent Cu(6), and three equivalent Cu(5) atoms. The Hf(2)-Cu(2) bond length is 2.78 Å. There is one shorter (2.87 Å) and one longer (2.89 Å) Hf(2)-Cu(1) bond length. There is one shorter (2.84 Å) and one longer (2.86 Å) Hf(2)-Cu(3) bond length. There is one shorter (2.65 Å) and one longer (2.67 Å) Hf(2)-Cu(4) bond length. There is one shorter (2.67 Å) and one longer (2.80 Å) Hf(2)-Cu(6) bond length. There are a spread of Hf(2)-Cu(5) bond distances ranging from 2.87-2.98 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(5) is bonded in a 12-coordinate geometry to two equivalent Hf(1), three equivalent Hf(2), one Cu(1), one Cu(2), one Cu(3), one Cu(6), and three equivalent Cu(4) atoms. The Cu(5)-Cu(1) bond length is 2.47 Å. The Cu(5)-Cu(2) bond length is 2.51 Å. The Cu(5)-Cu(3) bond length is 2.47 Å. The Cu(5)-Cu(6) bond length is 2.49 Å. There are a spread of Cu(5)-Cu(4) bond distances ranging from 2.64-2.88 Å. In the second Cu site, Cu(6) is bonded in a 11-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), one Cu(1), two equivalent Cu(4), and two equivalent Cu(5) atoms. The Cu(6)-Cu(1) bond length is 2.42 Å. Both Cu(6)-Cu(4) bond lengths are 2.95 Å. In the third Cu site, Cu(1) is bonded to one Hf(1), four equivalent Hf(2), one Cu(2), one Cu(3), one Cu(6), two equivalent Cu(4), and two equivalent Cu(5) atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent Cu(2)Hf3Cu9 cuboctahedra, edges with two equivalent Cu(1)Hf5Cu7 cuboctahedra, and faces with two equivalent Cu(2)Hf3Cu9 cuboctahedra. The Cu(1)-Cu(2) bond length is 2.48 Å. The Cu(1)-Cu(3) bond length is 2.40 Å. Both Cu(1)-Cu(4) bond lengths are 2.52 Å. In the fourth Cu site, Cu(2) is bonded to one Hf(1), two equivalent Hf(2), one Cu(1), two equivalent Cu(3), two equivalent Cu(5), and four equivalent Cu(4) atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent Cu(1)Hf5Cu7 cuboctahedra, faces with two equivalent Cu(2)Hf3Cu9 cuboctahedra, and faces with two equivalent Cu(1)Hf5Cu7 cuboctahedra. There is one shorter (2.39 Å) and one longer (2.53 Å) Cu(2)-Cu(3) bond length. There are two shorter (2.50 Å) and two longer (2.59 Å) Cu(2)-Cu(4) bond lengths. In the fifth Cu site, Cu(3) is bonded in a 12-coordinate geometry to one Hf(1), four equivalent Hf(2), one Cu(1), two equivalent Cu(2), two equivalent Cu(4), and two equivalent Cu(5) atoms. Both Cu(3)-Cu(4) bond lengths are 2.77 Å. In the sixth Cu site, Cu(4) is bonded in a 13-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), one Cu(1), one Cu(3), one Cu(4), one Cu(6), two equivalent Cu(2), and three equivalent Cu(5) atoms. The Cu(4)-Cu(4) bond length is 2.77 Å.