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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al3Ru by Materials Project

Al3Ru is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with six equivalent RuAl12 cuboctahedra, corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eighteen AlAl8Ru4 cuboctahedra, faces with eight RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.73 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with twelve equivalent RuAl12 cuboctahedra, edges with twenty-four AlAl8Ru4 cuboctahedra, faces with six equivalent RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.74 Å) Ru–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with four equivalent RuAl12 cuboctahedra, corners with fourteen equivalent AlAl8Ru4 cuboctahedra, edges with six RuAl12 cuboctahedra, edges with twelve AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with sixteen AlAl8Ru4 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Ru)4 by Materials Project

Ce3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ce–Ru bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 2.99–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.70 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3(Al3Ru)4 by Materials Project

U3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All U–Ru bond lengths are 3.31 Å. There are a spread of U–Al bond distances ranging from 2.99–3.26 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.36 Å) and six longer (2.57 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent U and three Ru atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent U and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent U and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Al3Ru)4 by Materials Project

Nd3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Nd–Ru bond lengths are 3.40 Å. There are a spread of Nd–Al bond distances ranging from 2.96–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.42 Å) and six longer (2.60 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.70 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Nd and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Nd and two equivalent Ru atoms to form distorted corner-sharing AlNd3Ru2 trigonal bipyramids.

36 MATERIALS SCIENCE↗