Materials Data on VCrC by Materials Project

Abstract

VCrC is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of V–C bond distances ranging from 1.99–2.03 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Cr–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr2+ atoms to form CV2Cr4 octahedra that share corners with eight CV2Cr4 octahedra and edges with two equivalent CV4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second C4- site, C4- is bonded to four equivalent V2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing CV4Cr2 octahedra. The corner-sharing octahedral tilt angles are 51°.