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.