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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3H by Materials Project

Ni3H is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ni and four equivalent H atoms. All Ni–Ni bond lengths are 2.31 Å. All Ni–H bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. H is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3H by Materials Project

Ni3H crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. There are a spread of Ni–Ni bond distances ranging from 2.33–2.64 Å. Both Ni–H bond lengths are 2.24 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. There are three shorter (2.34 Å) and one longer (2.64 Å) Ni–Ni bond lengths. Both Ni–H bond lengths are 2.24 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to eight Ni and two equivalent H atoms. Both Ni–H bond lengths are 2.23 Å. H is bonded in a 6-coordinate geometry to six Ni atoms.

36 MATERIALS SCIENCE↗