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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2Ni7 by Materials Project

Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.49 Å. In the second Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ni7 by Materials Project

Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.72 Å. In the second Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.49 Å. In the third Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.73 Å.

36 MATERIALS SCIENCE↗