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DOE OSTI · 1680134

Materials Data on V4C3 by Materials Project

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Abstract

V4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three V4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.09 Å. In the second V3+ site, V3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Vcrystal structureV4C3

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2020-05-03. Materials Data on V4C3 by Materials Project. https://doi.org/10.17188/1680134

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36 MATERIALS SCIENCE↗