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Materials Data on U(Al5Fe)2 by Materials Project

UFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Fe and sixteen Al atoms. All U–Fe bond lengths are 3.41 Å. There are a spread of U–Al bond distances ranging from 3.10–3.60 Å. Fe is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.52–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two equivalent Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–3.00 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one U, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.80 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. Both Al–Al bond lengths are 2.68 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms.

36 MATERIALS SCIENCE↗

Materials Data on U(Al2Fe)4 by Materials Project

UFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All U–Fe bond lengths are 3.31 Å. There are four shorter (2.97 Å) and eight longer (3.14 Å) U–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.52 Å) and four longer (2.63 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.73 Å.

36 MATERIALS SCIENCE↗

Materials Data on U2Al3Fe by Materials Project

U2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 3-coordinate geometry to three equivalent U, three equivalent Fe, and nine equivalent Al atoms. All U–U bond lengths are 3.11 Å. All U–Fe bond lengths are 3.03 Å. There are three shorter (3.06 Å) and six longer (3.18 Å) U–Al bond lengths. Fe is bonded to six equivalent U and six equivalent Al atoms to form FeU6Al6 cuboctahedra that share corners with six equivalent FeU6Al6 cuboctahedra, corners with twelve equivalent AlU6Al4Fe2 cuboctahedra, edges with six equivalent FeU6Al6 cuboctahedra, and faces with eighteen equivalent AlU6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.71 Å. Al is bonded to six equivalent U, two equivalent Fe, and four equivalent Al atoms to form AlU6Al4Fe2 cuboctahedra that share corners with four equivalent FeU6Al6 cuboctahedra, corners with fourteen equivalent AlU6Al4Fe2 cuboctahedra, edges with six equivalent AlU6Al4Fe2 cuboctahedra, faces with six equivalent FeU6Al6 cuboctahedra, and faces with twelve equivalent AlU6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗

Materials Data on U(AlFe)6 by Materials Project

UFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.16 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 2.91–3.02 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and four longer (2.61 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Al6Fe4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.64 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, six Fe, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one U, six Fe, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.93 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Al atoms.

36 MATERIALS SCIENCE↗

Materials Data on U(Al3Fe)3 by Materials Project

UFe3Al9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six Fe and fourteen Al atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.05–3.35 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.53–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.65 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.91 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, three Fe, and six Al atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms.

36 MATERIALS SCIENCE↗

Materials Data on UAlFe by Materials Project

UFeAl is Frank-Kasper $\mu$ Phase-derived structured and 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 7-coordinate geometry to four U, seven Fe, and five Al atoms. There are a spread of U–U bond distances ranging from 2.80–3.22 Å. There are a spread of U–Fe bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 5-coordinate geometry to three equivalent U, five Fe, and seven Al atoms. There are a spread of U–Fe bond distances ranging from 2.74–3.02 Å. There are a spread of U–Al bond distances ranging from 2.96–3.24 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six U, two equivalent Fe, and four Al atoms to form distorted FeU6Al4Fe2 cuboctahedra that share corners with four equivalent FeU6Al2Fe4 cuboctahedra, corners with eight AlU6Fe6 cuboctahedra, edges with six equivalent FeU6Al4Fe2 cuboctahedra, faces with eight FeU6Al4Fe2 cuboctahedra, and faces with twelve AlU6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.67 Å. There are a spread of Fe–Al bond distances ranging from 2.49–2.58 Å. In the second Fe site, Fe is bonded to six U, four Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with eight FeU6Al4Fe2 cuboctahedra, corners with ten AlU6Al4Fe2 cuboctahedra, edges with two equivalent FeU6Al2Fe4 cuboctahedra, edges with four equivalent AlU6Al4Fe2 cuboctahedra, faces with eight AlU6Fe6 cuboctahedra, and faces with ten FeU6Al4Fe2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are one shorter (2.49 Å) and one longer (2.58 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six U and six Fe atoms to form distorted AlU6Fe6 cuboctahedra that share corners with four equivalent FeU6Al4Fe2 cuboctahedra, corners with fourteen AlU6Fe6 cuboctahedra, edges with six AlU6Fe6 cuboctahedra, faces with four equivalent AlU6Al4Fe2 cuboctahedra, and faces with fourteen FeU6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six U, two equivalent Fe, and four Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with eight AlU6Fe6 cuboctahedra, corners with ten FeU6Al4Fe2 cuboctahedra, edges with two equivalent AlU6Al4Fe2 cuboctahedra, edges with four equivalent FeU6Al2Fe4 cuboctahedra, faces with eight FeU6Al4Fe2 cuboctahedra, and faces with ten AlU6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.65 Å. In the third Al site, Al is bonded to six U, two equivalent Fe, and four equivalent Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with six AlU6Fe6 cuboctahedra, corners with twelve FeU6Al4Fe2 cuboctahedra, edges with six AlU6Fe6 cuboctahedra, faces with eight equivalent AlU6Al4Fe2 cuboctahedra, and faces with ten FeU6Al4Fe2 cuboctahedra.

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Materials Data on UAl7Fe5 by Materials Project

UFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of U–Fe bond distances ranging from 3.09–3.37 Å. There are a spread of U–Al bond distances ranging from 2.88–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent U, four equivalent Fe, and six Al atoms. There are a spread of Fe–Al bond distances ranging from 2.64–2.68 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, five Fe, and five Al atoms.

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