Materials Data on Zr8Ni21 by Materials Project

Abstract

Zr8Ni21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to thirteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.64–3.09 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.60–2.80 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.65–2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.61–2.87 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Zr and eight Ni atoms to form face-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. In the second Ni site, Ni is bonded to five Zr and seven Ni atoms to form distorted NiZr5Ni7 cuboctahedra that share a cornercorner with one NiZr5Ni7 cuboctahedra, an edgeedge with one NiZr5Ni7 cuboctahedra, and faces with four NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.58 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to five Zr and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.66–2.87 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to four Zr and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.70 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Zr and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.74 Å. In the sixth Ni site, Ni is bonded to five Zr and seven Ni atoms to form distorted NiZr5Ni7 cuboctahedra that share a cornercorner with one NiZr5Ni7 cuboctahedra, an edgeedge with one NiZr5Ni7 cuboctahedra, and faces with four NiZr4Ni8 cuboctahedra. There are three shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.88 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to five Zr and seven Ni atoms. There are one shorter (2.43 Å) and one longer (2.74 Å) Ni–Ni bond lengths. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to four Zr and six Ni atoms. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.84 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms.