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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThAl3 by Materials Project

ThAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing ThAl12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.27 Å) Th–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Th and six equivalent Al atoms. There are two shorter (2.75 Å) and four longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Al by Materials Project

Th2Al is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Al atoms. All Th–Al bond lengths are 3.23 Å. Al is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Al atoms. Both Al–Al bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2 by Materials Project

ThAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve equivalent Al atoms. All Th–Th bond lengths are 3.49 Å. All Th–Al bond lengths are 3.34 Å. Al is bonded to six equivalent Th and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh6Al6 cuboctahedra. All Al–Al bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl by Materials Project

ThAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Th–Al bond distances ranging from 3.17–3.33 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Th and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Al2 by Materials Project

Th3Al2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a square co-planar geometry to four equivalent Al atoms. All Th–Al bond lengths are 3.24 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.18 Å) and four longer (3.22 Å) Th–Al bond lengths. Al is bonded in a 9-coordinate geometry to eight Th and one Al atom. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Al7 by Materials Project

Th2Al7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to fourteen Al atoms. There are a spread of Th–Al bond distances ranging from 3.26–3.37 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Th and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.91 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Th and six Al atoms. Both Al–Al bond lengths are 2.95 Å. In the third Al site, Al is bonded in a distorted q6 geometry to four equivalent Th and seven Al atoms. Both Al–Al bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2 by Materials Project

ThAl2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Al atoms to form a mixture of edge and face-sharing ThAl12 cuboctahedra. All Th–Al bond lengths are 3.29 Å. Al is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Al–Al bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗