Materials Data on Sc2TlC by Materials Project

Abstract

Sc2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Sc–Tl bond lengths are 3.26 Å. All Sc–C bond lengths are 2.30 Å. Tl is bonded to six equivalent Sc and six equivalent Tl atoms to form distorted TlSc6Tl6 cuboctahedra that share corners with six equivalent TlSc6Tl6 cuboctahedra, corners with six equivalent CSc6 octahedra, edges with six equivalent TlSc6Tl6 cuboctahedra, edges with six equivalent CSc6 octahedra, and faces with six equivalent TlSc6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. All Tl–Tl bond lengths are 3.38 Å. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent TlSc6Tl6 cuboctahedra, edges with six equivalent TlSc6Tl6 cuboctahedra, and edges with six equivalent CSc6 octahedra.