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DOE OSTI2020

Materials Data on V2AsC by Materials Project

V2CAs is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing VAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All V–C bond lengths are 2.08 Å. All V–As bond lengths are 2.55 Å. C4- is bonded to six equivalent V+3.50+ atoms to form edge-sharing CV6 octahedra. As3- is bonded in a 6-coordinate geometry to six equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3AsC by Materials Project

V3AsC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both V–C bond lengths are 2.06 Å. There are two shorter (2.56 Å) and one longer (2.59 Å) V–As bond lengths. In the second V+2.33+ site, V+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both V–C bond lengths are 1.98 Å. Both V–As bond lengths are 2.53 Å. C4- is bonded to six V+2.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 27°. As3- is bonded in a 8-coordinate geometry to eight V+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5As3C by Materials Project

V5CAs3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing VAs6 octahedra. The corner-sharing octahedral tilt angles are 32°. All V–As bond lengths are 2.54 Å. In the second V+2.60+ site, V+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent As3- atoms. Both V–C bond lengths are 2.06 Å. There are a spread of V–As bond distances ranging from 2.49–2.92 Å. C4- is bonded to six equivalent V+2.60+ atoms to form face-sharing CV6 octahedra. As3- is bonded in a 9-coordinate geometry to nine V+2.60+ atoms.

36 MATERIALS SCIENCE↗