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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbAlCo2 by Materials Project

Co2AlNb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Nb–Co bond lengths are 2.59 Å. Co is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Al atoms. All Co–Al bond lengths are 2.59 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAlCo4 by Materials Project

NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Co bond distances ranging from 2.69–2.91 Å. The Nb–Al bond length is 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Al atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoAl6Co6 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. All Co–Al bond lengths are 2.76 Å. In the second Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoAl6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoAl6Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoAl6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.40 Å) Co–Co bond lengths. There are one shorter (2.65 Å) and two longer (2.80 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlCo8 by Materials Project

Nb3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. There are a spread of Nb–Co bond distances ranging from 2.74–2.85 Å. The Nb–Al bond length is 2.85 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. There are a spread of Nb–Co bond distances ranging from 2.74–2.81 Å. All Nb–Al bond lengths are 2.88 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing CoNb4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.39 Å. Both Co–Al bond lengths are 2.79 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Al atom to form a mixture of corner, edge, and face-sharing CoNb5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.40 Å. The Co–Al bond length is 2.76 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.77 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Al2Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Al2Co6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗