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Materials Data on TmAlFe by Materials Project

TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. There are a spread of Tm–Tm bond distances ranging from 3.15–3.25 Å. There are a spread of Tm–Fe bond distances ranging from 3.07–3.14 Å. There are a spread of Tm–Al bond distances ranging from 3.09–3.11 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.00–3.22 Å. There are a spread of Tm–Al bond distances ranging from 3.02–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm, two equivalent Fe, and four Al atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Fe6 cuboctahedra, edges with six equivalent FeTm6Al4Fe2 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with twelve AlTm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.58–2.70 Å. In the second Fe site, Fe is bonded to six Tm, four Fe, and two equivalent Al atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with eight FeTm6Al4Fe2 cuboctahedra, corners with ten AlTm6Al4Fe2 cuboctahedra, edges with two equivalent FeTm6Al2Fe4 cuboctahedra, edges with four equivalent AlTm6Al4Fe2 cuboctahedra, faces with eight AlTm6Fe6 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.72 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Tm and six Fe atoms to form AlTm6Fe6 cuboctahedra that share corners with four equivalent FeTm6Al4Fe2 cuboctahedra, corners with fourteen AlTm6Fe6 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with four equivalent AlTm6Al4Fe2 cuboctahedra, and faces with fourteen FeTm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with eight AlTm6Fe6 cuboctahedra, corners with ten FeTm6Al4Fe2 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, edges with four equivalent FeTm6Al2Fe4 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with ten AlTm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Tm, two equivalent Fe, and four equivalent Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with six AlTm6Fe6 cuboctahedra, corners with twelve FeTm6Al4Fe2 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with eight equivalent AlTm6Al4Fe2 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Tm(Al5Fe)2 by Materials Project

Tm(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Tm–Fe bond lengths are 3.40 Å. There are a spread of Tm–Al bond distances ranging from 3.10–3.63 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Tm, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlTmAl9Fe2 cuboctahedra. The Al–Al bond length is 2.71 Å.

36 MATERIALS SCIENCE↗

Materials Data on Tm2Al2Fe15 by Materials Project

Tm2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.20 Å. Both Tm–Al bond lengths are 2.96 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. The Fe–Al bond length is 2.61 Å. In the second Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Al bond length is 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-two FeTm3AlFe8 cuboctahedra, edges with ten FeTm2Al2Fe8 cuboctahedra, and faces with eighteen FeTm3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeTm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fifth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the sixth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.81 Å. In the seventh Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 6-coordinate geometry to one Tm, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗

Materials Data on TmAl7Fe5 by Materials Project

TmFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.19–3.34 Å. There are a spread of Tm–Al bond distances ranging from 2.87–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Tm, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeTm2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.68 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Tm, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Tm, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.68 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗