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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr5AlNi4 by Materials Project

Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.67–2.79 Å. Both Zr–Al bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a rectangular see-saw-like geometry to four equivalent Ni atoms. All Zr–Ni bond lengths are 2.79 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–2.76 Å. Both Zr–Al bond lengths are 3.00 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.58 Å. The Ni–Al bond length is 2.89 Å. Al is bonded to eight Zr and four equivalent Ni atoms to form face-sharing AlZr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5AlNi4 by Materials Project

Zr5Ni4Al crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.18 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. All Zr–Ni bond lengths are 2.87 Å. Both Zr–Al bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.55 Å. The Ni–Al bond length is 2.87 Å. Al is bonded in a 4-coordinate geometry to ten Zr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗