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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThAl3Ni2 by Materials Project

ThNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Al atoms. All Th–Ni bond lengths are 3.07 Å. All Th–Al bond lengths are 3.35 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2Ni3 by Materials Project

ThNi3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to ten Ni and eight equivalent Al atoms. There are a spread of Th–Ni bond distances ranging from 2.85–3.32 Å. All Th–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Ni, and four equivalent Al atoms to form distorted NiTh4Al4Ni4 cuboctahedra that share corners with eight equivalent NiTh4Al4Ni4 cuboctahedra, corners with eight equivalent AlTh4Ni6 cuboctahedra, edges with two equivalent NiTh4Al4Ni4 cuboctahedra, edges with twelve equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with four equivalent AlTh4Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Ni, and four equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded to four equivalent Th and six Ni atoms to form distorted AlTh4Ni6 cuboctahedra that share corners with four equivalent NiTh4Al4Ni4 cuboctahedra, corners with ten equivalent AlTh4Ni6 cuboctahedra, edges with six equivalent NiTh4Al4Ni4 cuboctahedra, edges with six equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with six equivalent AlTh4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Al3Ni2)5 by Materials Project

Th2Ni10Al15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Th–Ni bond distances ranging from 3.05–3.38 Å. There are a spread of Th–Al bond distances ranging from 3.18–3.43 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Th, one Ni, and six Al atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.51 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Th and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.65 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Ni, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.65 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Th and four Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Al–Al bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Ni and seven Al atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2Ni3 by Materials Project

ThNi3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Al atoms. All Th–Ni bond lengths are 3.28 Å. All Th–Al bond lengths are 3.08 Å. Ni is bonded to four equivalent Th and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiTh4Al4 cuboctahedra. All Ni–Al bond lengths are 2.45 Å. Al is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗