Materials Data on Ti3Zn3C by Materials Project

Abstract

Ti3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.71 Å) and four longer (3.02 Å) Ti–Zn bond lengths. Both Ti–C bond lengths are 2.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent CTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.52 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.