Materials Data on ZrNbC2 by Materials Project

Abstract

ZrNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–C bond lengths are 2.34 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing CZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.