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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiH by Materials Project

NiH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing NiH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.86 Å. H1- is bonded to six equivalent Ni1+ atoms to form a mixture of edge and corner-sharing HNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2H by Materials Project

Ni2H is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ni2H sheet oriented in the (0, 0, 1) direction. Ni is bonded in a 3-coordinate geometry to three equivalent H atoms. All Ni–H bond lengths are 1.83 Å. H is bonded to six equivalent Ni atoms to form edge-sharing HNi6 octahedra.

36 MATERIALS SCIENCE↗
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 NiH3 by Materials Project

NiH3 is Chromium trichloride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four NiH3 ribbons oriented in the (0, 0, 1) direction. Ni1+ is bonded in a 6-coordinate geometry to six H+0.33- atoms. All Ni–H bond lengths are 1.62 Å. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in an L-shaped geometry to two equivalent Ni1+ atoms. In the second H+0.33- site, H+0.33- is bonded in an L-shaped geometry to two equivalent Ni1+ 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↗