Materials Data on Hf2Ni7 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1712072· OSTI ID:1712072

Hf2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.70–2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.33–2.48 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.71 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1712072
• Report Number(s): mp-1205858
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Ni
Hf2Ni7
crystal structure