Materials Data on ReRh3 by Materials Project

Abstract

ReRh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Rh atoms to form ReRh12 cuboctahedra that share corners with six equivalent ReRh12 cuboctahedra, corners with twelve equivalent RhRe4Rh8 cuboctahedra, edges with eighteen equivalent RhRe4Rh8 cuboctahedra, faces with eight equivalent ReRh12 cuboctahedra, and faces with twelve equivalent RhRe4Rh8 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.76 Å) Re–Rh bond lengths. Rh is bonded to four equivalent Re and eight equivalent Rh atoms to form distorted RhRe4Rh8 cuboctahedra that share corners with four equivalent ReRh12 cuboctahedra, corners with fourteen equivalent RhRe4Rh8 cuboctahedra, edges with six equivalent ReRh12 cuboctahedra, edges with twelve equivalent RhRe4Rh8 cuboctahedra, faces with four equivalent ReRh12 cuboctahedra, and faces with sixteen equivalent RhRe4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.79 Å.