Materials Data on TcRh3 by Materials Project

Abstract

TcRh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc is bonded to twelve equivalent Rh atoms to form TcRh12 cuboctahedra that share corners with six equivalent TcRh12 cuboctahedra, corners with twelve equivalent RhTc4Rh8 cuboctahedra, edges with eighteen equivalent RhTc4Rh8 cuboctahedra, faces with eight equivalent TcRh12 cuboctahedra, and faces with twelve equivalent RhTc4Rh8 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.75 Å) Tc–Rh bond lengths. Rh is bonded to four equivalent Tc and eight equivalent Rh atoms to form distorted RhTc4Rh8 cuboctahedra that share corners with four equivalent TcRh12 cuboctahedra, corners with fourteen equivalent RhTc4Rh8 cuboctahedra, edges with six equivalent TcRh12 cuboctahedra, edges with twelve equivalent RhTc4Rh8 cuboctahedra, faces with four equivalent TcRh12 cuboctahedra, and faces with sixteen equivalent RhTc4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–2.77 Å.