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CuHf2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuHf2 sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Hf–Cu bond lengths are 2.85 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.03 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.65–3.12 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.81 Å. In the second Cu site, Cu is bonded to three Hf and nine Cu atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent CuHf5Cu7 cuboctahedra and faces with four CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. In the third Cu site, Cu is bonded to five Hf and seven Cu atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent CuHf3Cu9 cuboctahedra, edges with two equivalent CuHf5Cu7 cuboctahedra, and faces with two equivalent CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Hf and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.97 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. The Cu–Cu bond length is 2.51 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Hf and five Cu atoms.
HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Cu atoms.
Cu51Hf14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–2.94 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.78–2.88 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.67–2.97 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.72–3.02 Å. In the fifth Hf site, Hf is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.73–2.92 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.54 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.81 Å. In the fifth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.39–2.56 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the eighth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.59 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the tenth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.65 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. The Cu–Cu bond length is 2.52 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Hf and eight Cu atoms. The Cu–Cu bond length is 2.80 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Hf and six Cu atoms. Both Cu–Cu bond lengths are 2.41 Å.
HfCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Cu atoms to form HfCu12 cuboctahedra that share corners with four equivalent HfCu12 cuboctahedra, corners with eight equivalent CuHf4Cu8 cuboctahedra, edges with eight equivalent HfCu12 cuboctahedra, faces with four equivalent HfCu12 cuboctahedra, and faces with six equivalent CuHf4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.83 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Hf and eight equivalent Cu atoms to form CuHf4Cu8 cuboctahedra that share corners with four equivalent CuHf4Cu8 cuboctahedra, corners with eight equivalent HfCu12 cuboctahedra, edges with eight equivalent CuHf4Cu8 cuboctahedra, faces with four equivalent CuHf4Cu8 cuboctahedra, and faces with six equivalent HfCu12 cuboctahedra.
Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.