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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2Al3Si by Materials Project

U2Al3Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, nine equivalent Al, and three equivalent Si atoms. There are three shorter (3.29 Å) and one longer (3.30 Å) U–U bond lengths. There are six shorter (3.15 Å) and three longer (3.16 Å) U–Al bond lengths. All U–Si bond lengths are 3.14 Å. Al is bonded to six equivalent U, four equivalent Al, and two equivalent Si atoms to form AlU6Al4Si2 cuboctahedra that share corners with four equivalent SiU6Al6 cuboctahedra, corners with fourteen equivalent AlU6Al4Si2 cuboctahedra, edges with six equivalent AlU6Al4Si2 cuboctahedra, faces with six equivalent SiU6Al6 cuboctahedra, and faces with twelve equivalent AlU6Al4Si2 cuboctahedra. All Al–Al bond lengths are 2.68 Å. Both Al–Si bond lengths are 2.69 Å. Si is bonded to six equivalent U and six equivalent Al atoms to form SiU6Al6 cuboctahedra that share corners with six equivalent SiU6Al6 cuboctahedra, corners with twelve equivalent AlU6Al4Si2 cuboctahedra, edges with six equivalent SiU6Al6 cuboctahedra, and faces with eighteen equivalent AlU6Al4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(AlSi)3 by Materials Project

U2(AlSi)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Al and six Si atoms to form UAl6Si6 cuboctahedra that share corners with twelve equivalent UAl6Si6 cuboctahedra, edges with four equivalent SiU4Al8 cuboctahedra, edges with twelve AlU4Al2Si6 cuboctahedra, faces with two equivalent SiU4Al8 cuboctahedra, faces with six equivalent UAl6Si6 cuboctahedra, and faces with six AlU4Al2Si6 cuboctahedra. All U–Al bond lengths are 2.98 Å. There are a spread of U–Si bond distances ranging from 2.83–2.95 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U, two equivalent Al, and six Si atoms to form AlU4Al2Si6 cuboctahedra that share corners with twelve equivalent AlU4Al2Si6 cuboctahedra, edges with four equivalent AlU4Al4Si4 cuboctahedra, edges with four equivalent SiU4Al8 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, faces with two equivalent SiU4Al8 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. There are a spread of Al–Si bond distances ranging from 2.88–2.93 Å. In the second Al site, Al is bonded to four equivalent U, four equivalent Al, and four equivalent Si atoms to form AlU4Al4Si4 cuboctahedra that share corners with four equivalent AlU4Al4Si4 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, edges with eight equivalent AlU4Al2Si6 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, faces with four equivalent SiU4Al8 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. All Al–Si bond lengths are 2.98 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form SiU4Al8 cuboctahedra that share corners with four equivalent SiU4Al8 cuboctahedra, edges with eight equivalent UAl6Si6 cuboctahedra, edges with eight equivalent AlU4Al2Si6 cuboctahedra, faces with four equivalent UAl6Si6 cuboctahedra, faces with four equivalent SiU4Al8 cuboctahedra, and faces with eight AlU4Al2Si6 cuboctahedra. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Al2Si3 by Materials Project

U3Al2Si3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to four equivalent Al and six Si atoms. All U–Al bond lengths are 3.09 Å. There are a spread of U–Si bond distances ranging from 2.71–2.90 Å. In the second U site, U is bonded in a 8-coordinate geometry to three equivalent Al and five Si atoms. There are one shorter (3.06 Å) and two longer (3.08 Å) U–Al bond lengths. There are three shorter (2.90 Å) and two longer (3.05 Å) U–Si bond lengths. Al is bonded in a 3-coordinate geometry to five U and three equivalent Si atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to six U atoms to form corner-sharing SiU6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the second Si site, Si is bonded in a 8-coordinate geometry to five U and three equivalent Al atoms.

36 MATERIALS SCIENCE↗