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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3C2 by Materials Project

V3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two V2C sheets oriented in the (0, 0, 1) direction and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V2C sheet, there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. In the second V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. C4- is bonded to six V+2.67+ atoms to form edge-sharing CV6 octahedra. In each V4C3 sheet, there are four inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the second V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the third V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. In the fourth V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the third C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3(V3C2)4 by Materials Project

Al3(V3C2)4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to five C atoms to form a mixture of corner and edge-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.98–2.10 Å. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 1.98 Å. In the third V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.72 Å. All V–C bond lengths are 2.03 Å. Al is bonded to six 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 octahedra tilt angles range from 18–21°. There are two shorter (2.89 Å) and four longer (2.94 Å) Al–Al bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent V atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six V atoms to form CV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with two equivalent CV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, and edges with eight CV6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗