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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al6Tc by Materials Project

TcAl6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tc is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Tc–Al bond distances ranging from 2.52–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and eight Al atoms. All Al–Al bond lengths are 2.97 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to one Tc and ten Al atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Tc by Materials Project

TcAl12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tc is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Tc–Al bond lengths are 2.72 Å. Al is bonded in a 1-coordinate geometry to one Tc and ten equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Tc by Materials Project

TcAl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc is bonded to twelve Al atoms to form TcAl12 cuboctahedra that share corners with four equivalent TcAl12 cuboctahedra, corners with eight equivalent AlAl8Tc4 cuboctahedra, edges with eight equivalent TcAl12 cuboctahedra, edges with sixteen equivalent AlAl8Tc4 cuboctahedra, faces with four equivalent TcAl12 cuboctahedra, and faces with fourteen AlAl8Tc4 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.78 Å) Tc–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tc and eight Al atoms to form AlAl8Tc4 cuboctahedra that share corners with twelve equivalent AlAl8Tc4 cuboctahedra, edges with eight equivalent TcAl12 cuboctahedra, edges with sixteen AlAl8Tc4 cuboctahedra, faces with four equivalent TcAl12 cuboctahedra, and faces with fourteen AlAl8Tc4 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Tc and eight equivalent Al atoms to form distorted AlAl8Tc4 cuboctahedra that share corners with four equivalent AlAl8Tc4 cuboctahedra, corners with eight equivalent TcAl12 cuboctahedra, edges with twenty-four AlAl8Tc4 cuboctahedra, faces with six equivalent TcAl12 cuboctahedra, and faces with twelve AlAl8Tc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTc2 by Materials Project

Tc2Al crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc is bonded in a 8-coordinate geometry to four equivalent Tc and four equivalent Al atoms. All Tc–Tc bond lengths are 2.62 Å. All Tc–Al bond lengths are 2.66 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Tc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Tc2 by Materials Project

Tc2Al3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tc is bonded in a 5-coordinate geometry to three equivalent Tc and eight Al atoms. All Tc–Tc bond lengths are 2.73 Å. There are a spread of Tc–Al bond distances ranging from 2.54–2.92 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a hexagonal planar geometry to six equivalent Tc atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to five equivalent Tc and three equivalent Al atoms. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Tc by Materials Project

TcAl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Tc–Al bond distances ranging from 2.50–2.83 Å. In the second Tc site, Tc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tc–Al bond distances ranging from 2.47–2.84 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Tc and one Al atom. The Al–Al bond length is 2.83 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Tc and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.06 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Tc and three Al atoms. The Al–Al bond length is 2.80 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.97 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Tc and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.95 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tc and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tc and nine Al atoms. Both Al–Al bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTc3 by Materials Project

Tc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc1- is bonded to eight equivalent Tc1- and four equivalent Al3+ atoms to form distorted TcAl4Tc8 cuboctahedra that share corners with four equivalent AlTc12 cuboctahedra, corners with fourteen equivalent TcAl4Tc8 cuboctahedra, edges with six equivalent AlTc12 cuboctahedra, edges with twelve equivalent TcAl4Tc8 cuboctahedra, faces with four equivalent AlTc12 cuboctahedra, and faces with sixteen equivalent TcAl4Tc8 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.79 Å. There are two shorter (2.71 Å) and two longer (2.74 Å) Tc–Al bond lengths. Al3+ is bonded to twelve equivalent Tc1- atoms to form AlTc12 cuboctahedra that share corners with six equivalent AlTc12 cuboctahedra, corners with twelve equivalent TcAl4Tc8 cuboctahedra, edges with eighteen equivalent TcAl4Tc8 cuboctahedra, faces with eight equivalent AlTc12 cuboctahedra, and faces with twelve equivalent TcAl4Tc8 cuboctahedra.

36 MATERIALS SCIENCE↗