Materials Data on TlRh3 by Materials Project

Abstract

Rh3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.75–2.96 Å. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve equivalent RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. Tl is bonded to twelve Rh atoms to form TlRh12 cuboctahedra that share corners with six equivalent TlRh12 cuboctahedra, corners with twelve equivalent RhTl4Rh8 cuboctahedra, edges with eighteen RhTl4Rh8 cuboctahedra, faces with eight equivalent TlRh12 cuboctahedra, and faces with twelve RhTl4Rh8 cuboctahedra.