Materials Data on ZrTiC2 by Materials Project

Abstract

ZrTiC2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with four equivalent ZrC6 octahedra, and edges with eight equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.28 Å) Zr–C bond lengths. Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with four equivalent TiC6 octahedra, and edges with eight equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Zr4+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing CZr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to two equivalent Zr4+ and four equivalent Ti4+ atoms to form CZr2Ti4 octahedra that share corners with six equivalent CZr2Ti4 octahedra and edges with twelve CZr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.