Materials Data on Zr2TlC by Materials Project

Abstract

Zr2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Zr–Tl bond lengths are 3.22 Å. All Zr–C bond lengths are 2.31 Å. Tl is bonded to six equivalent Zr and six equivalent Tl atoms to form distorted TlZr6Tl6 cuboctahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with six equivalent TlZr6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. All Tl–Tl bond lengths are 3.39 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, and edges with six equivalent CZr6 octahedra.