Materials Data on Hf8Ni21 by Materials Project
Hf8Ni21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.62–2.91 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to thirteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.10 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.86 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.76 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.67 Å. In the third Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.53 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.79 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.70 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.74 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.82 Å. In the ninth Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. The Ni–Ni bond length is 2.44 Å.