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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta4AlC3 by Materials Project

Ta4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AlC2 by Materials Project

Ta3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded to six equivalent C atoms to form edge-sharing TaC6 octahedra. All Ta–C bond lengths are 2.22 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlC by Materials Project

Ta2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.19 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2AlC by Materials Project

Ta2AlC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to one Al and three equivalent C atoms. The Ta–Al bond length is 2.69 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded in a linear geometry to two equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Al3C by Materials Project

Ta5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.76–3.01 Å. Both Ta–C bond lengths are 2.25 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Al bond lengths are 2.72 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms. C is bonded to six equivalent Ta atoms to form face-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Al2C by Materials Project

Ta3Al2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Ta is bonded in a bent 150 degrees geometry to six equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.92–3.02 Å. Both Ta–C bond lengths are 2.22 Å. Al is bonded to nine equivalent Ta and three equivalent Al atoms to form AlTa9Al3 cuboctahedra that share corners with fifteen equivalent AlTa9Al3 cuboctahedra, edges with three equivalent CTa6 octahedra, faces with ten equivalent AlTa9Al3 cuboctahedra, and faces with four equivalent CTa6 octahedra. All Al–Al bond lengths are 2.63 Å. C is bonded to six equivalent Ta atoms to form distorted CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with six equivalent AlTa9Al3 cuboctahedra, and faces with eight equivalent AlTa9Al3 cuboctahedra. The corner-sharing octahedral tilt angles are 24°.

36 MATERIALS SCIENCE↗