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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThAlCo by Materials Project

ThCoAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Co and six equivalent Al atoms. There are four shorter (2.91 Å) and one longer (2.95 Å) Th–Co bond lengths. There are two shorter (3.19 Å) and four longer (3.25 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Co–Al bond lengths are 2.79 Å. Al is bonded to six equivalent Th, four Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing AlTh6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAlCo by Materials Project

ThCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Al atoms. Both Th–Co bond lengths are 2.71 Å. Both Th–Al bond lengths are 3.04 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to two equivalent Co and six Al atoms. Both Th–Co bond lengths are 3.46 Å. There are two shorter (3.17 Å) and four longer (3.22 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four equivalent Th, two equivalent Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.54 Å. Both Co–Al bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Th, one Co, and four Al atoms. There are two shorter (2.43 Å) and two longer (2.61 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to two equivalent Th and six Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to four Th, two equivalent Co, and one Al atom. The Al–Al bond length is 2.59 Å.

36 MATERIALS SCIENCE↗