Materials Data on NaYb3 by Materials Project

Abstract

NaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Yb atoms to form NaYb12 cuboctahedra that share corners with six equivalent NaYb12 cuboctahedra, corners with twelve equivalent YbNa4Yb8 cuboctahedra, edges with eighteen equivalent YbNa4Yb8 cuboctahedra, faces with eight equivalent NaYb12 cuboctahedra, and faces with twelve equivalent YbNa4Yb8 cuboctahedra. There are six shorter (3.85 Å) and six longer (3.86 Å) Na–Yb bond lengths. Yb is bonded to four equivalent Na and eight equivalent Yb atoms to form YbNa4Yb8 cuboctahedra that share corners with four equivalent NaYb12 cuboctahedra, corners with fourteen equivalent YbNa4Yb8 cuboctahedra, edges with six equivalent NaYb12 cuboctahedra, edges with twelve equivalent YbNa4Yb8 cuboctahedra, faces with four equivalent NaYb12 cuboctahedra, and faces with sixteen equivalent YbNa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.82–3.87 Å.