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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlV4C3 by Materials Project

V4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two aluminum molecules and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V4C3 sheet, there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.00 Å. In the second V+2.25+ site, V+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlV2C by Materials Project

V2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.73 Å. All V–C bond lengths are 2.02 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 2.91 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra.

36 MATERIALS SCIENCE↗