Materials Data on SrYb3 by Materials Project

Abstract

SrYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Yb atoms to form SrYb12 cuboctahedra that share corners with six equivalent SrYb12 cuboctahedra, corners with twelve equivalent YbSr4Yb8 cuboctahedra, edges with eighteen YbSr4Yb8 cuboctahedra, faces with eight equivalent SrYb12 cuboctahedra, and faces with twelve YbSr4Yb8 cuboctahedra. There are six shorter (3.98 Å) and six longer (3.99 Å) Sr–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Sr and eight Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.92–4.04 Å. In the second Yb site, Yb is bonded to four equivalent Sr and eight equivalent Yb atoms to form YbSr4Yb8 cuboctahedra that share corners with four equivalent SrYb12 cuboctahedra, corners with fourteen YbSr4Yb8 cuboctahedra, edges with six equivalent SrYb12 cuboctahedra, edges with twelve equivalent YbSr4Yb8 cuboctahedra, faces with four equivalent SrYb12 cuboctahedra, and faces with sixteen YbSr4Yb8 cuboctahedra.