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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UAlCo by Materials Project

UCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are one shorter (2.76 Å) and four longer (2.82 Å) U–Co bond lengths. There are two shorter (3.01 Å) and four longer (3.14 Å) U–Al bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are a spread of U–Co bond distances ranging from 2.78–2.82 Å. There are two shorter (3.01 Å) and four longer (3.14 Å) U–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six U and three Al atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three U and six Al atoms. There are four shorter (2.54 Å) and two longer (2.55 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six U, four Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six U, four Co, and two Al atoms. The Al–Al bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAlCo by Materials Project

UCoAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Al atoms. There are two shorter (2.73 Å) and four longer (3.10 Å) U–Co bond lengths. There are four shorter (3.07 Å) and two longer (3.09 Å) U–Al bond lengths. Co is bonded to six equivalent U, two equivalent Co, and four equivalent Al atoms to form distorted CoU6Al4Co2 cuboctahedra that share corners with eight equivalent AlU6Al2Co4 cuboctahedra, corners with ten equivalent CoU6Al4Co2 cuboctahedra, edges with six equivalent CoU6Al4Co2 cuboctahedra, faces with six equivalent CoU6Al4Co2 cuboctahedra, and faces with twelve equivalent AlU6Al2Co4 cuboctahedra. Both Co–Co bond lengths are 2.71 Å. All Co–Al bond lengths are 2.55 Å. Al is bonded to six equivalent U, four equivalent Co, and two equivalent Al atoms to form distorted AlU6Al2Co4 cuboctahedra that share corners with eight equivalent CoU6Al4Co2 cuboctahedra, corners with ten equivalent AlU6Al2Co4 cuboctahedra, edges with six equivalent AlU6Al2Co4 cuboctahedra, faces with six equivalent AlU6Al2Co4 cuboctahedra, and faces with twelve equivalent CoU6Al4Co2 cuboctahedra. Both Al–Al bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAlCo by Materials Project

UCoAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four U, five Co, and seven Al atoms. There are a spread of U–U bond distances ranging from 3.13–3.38 Å. There are three shorter (2.83 Å) and two longer (3.08 Å) U–Co bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.13 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Co, and five Al atoms. The U–U bond length is 2.63 Å. There are a spread of U–Co bond distances ranging from 2.93–3.03 Å. There are a spread of U–Al bond distances ranging from 3.04–3.17 Å. In the third U site, U is bonded in a 11-coordinate geometry to four U, seven Co, and five Al atoms. There are two shorter (3.21 Å) and one longer (3.38 Å) U–U bond lengths. There are a spread of U–Co bond distances ranging from 2.93–3.03 Å. There are a spread of U–Al bond distances ranging from 3.04–3.17 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to four U, five Co, and seven Al atoms. There are three shorter (2.83 Å) and two longer (3.08 Å) U–Co bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.13 Å. In the fifth U site, U is bonded in a 12-coordinate geometry to four U, five Co, and seven Al atoms. The U–U bond length is 3.13 Å. There are three shorter (2.83 Å) and two longer (3.08 Å) U–Co bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six U and six Al atoms to form CoU6Al6 cuboctahedra that share corners with four equivalent CoU6Al6 cuboctahedra, edges with two equivalent CoU6Al6 cuboctahedra, and faces with eight equivalent AlU6Al4Co2 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.73 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six U, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.51–2.80 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six U, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six U, four Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the second Al site, Al is bonded to six U, two equivalent Co, and four Al atoms to form distorted AlU6Al4Co2 cuboctahedra that share corners with four equivalent AlU6Al4Co2 cuboctahedra, edges with two equivalent AlU6Al4Co2 cuboctahedra, faces with four equivalent CoU6Al6 cuboctahedra, and faces with four equivalent AlU6Al4Co2 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗