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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr4CoNi by Materials Project

Zr4CoNi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Zr–Co bond lengths are 2.76 Å. Both Zr–Ni bond lengths are 2.76 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.69 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Co4Ni by Materials Project

Zr5Co4Ni is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Zr–Co bond lengths are 2.79 Å. All Zr–Ni bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Co atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Zr–Co bond lengths. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CoNi by Materials Project

Zr2CoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent Ni atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.69 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent Ni atoms. All Zr–Co bond lengths are 2.68 Å. There are two shorter (2.75 Å) and one longer (2.76 Å) Zr–Ni bond lengths. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.64 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCoNi by Materials Project

Zr(Co0.5Ni0.5)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.88 Å. Co is bonded to six equivalent Zr, two equivalent Co, and four equivalent Ni atoms to form CoZr6Co2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Co4Ni2 cuboctahedra, corners with ten equivalent CoZr6Co2Ni4 cuboctahedra, edges with six equivalent CoZr6Co2Ni4 cuboctahedra, faces with six equivalent CoZr6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ni atoms to form NiZr6Co4Ni2 cuboctahedra that share corners with eight equivalent CoZr6Co2Ni4 cuboctahedra, corners with ten equivalent NiZr6Co4Ni2 cuboctahedra, edges with six equivalent NiZr6Co4Ni2 cuboctahedra, faces with six equivalent NiZr6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoZr6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗