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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2InNi2 by Materials Project

Zr2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.17 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.55 Å. Both Ni–In bond lengths are 2.85 Å. In is bonded to eight equivalent Zr and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InZr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrInNi2 by Materials Project

ZrNi2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent In atoms. All Zr–Ni bond lengths are 2.73 Å. All Zr–In bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Ni–In bond lengths are 2.73 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2In5Ni by Materials Project

Zr2NiIn5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one Ni and ten In atoms. The Zr–Ni bond length is 2.70 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Zr–Ni bond lengths are 2.85 Å. There are a spread of Zr–In bond distances ranging from 3.09–3.25 Å. Ni is bonded in a 9-coordinate geometry to three Zr and six In atoms. There are two shorter (2.60 Å) and four longer (2.73 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Zr, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.10 Å. In the second In site, In is bonded in a 11-coordinate geometry to four Zr, two equivalent Ni, and five In atoms. The In–In bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2InNi2 by Materials Project

Zr2Ni2In crystallizes in the tetragonal P4_2/mnm 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 six equivalent Ni and four equivalent In atoms. There are four shorter (2.70 Å) and two longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.75 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–In bond lengths are 2.86 Å. In is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InZr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrInNi4 by Materials Project

ZrNi4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Zr–Ni bond lengths are 2.85 Å. All Zr–In bond lengths are 2.97 Å. Ni is bonded to three equivalent Zr, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiZr3In3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–In bond lengths are 2.85 Å. In is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗