Materials Data on YbNd3 by Materials Project

Abstract

YbNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nd atoms to form YbNd12 cuboctahedra that share corners with six equivalent YbNd12 cuboctahedra, corners with twelve NdYb4Nd8 cuboctahedra, edges with eighteen NdYb4Nd8 cuboctahedra, faces with eight equivalent YbNd12 cuboctahedra, and faces with twelve NdYb4Nd8 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.71 Å) Yb–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Yb and eight equivalent Nd atoms to form NdYb4Nd8 cuboctahedra that share corners with four equivalent YbNd12 cuboctahedra, corners with fourteen equivalent NdYb4Nd8 cuboctahedra, edges with six equivalent YbNd12 cuboctahedra, edges with twelve equivalent NdYb4Nd8 cuboctahedra, faces with four equivalent YbNd12 cuboctahedra, and faces with sixteen NdYb4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.65–3.76 Å. In the second Nd site, Nd is bonded to four equivalent Yb and eight equivalent Nd atoms to form NdYb4Nd8 cuboctahedra that share corners with four equivalent YbNd12 cuboctahedra, corners with fourteen NdYb4Nd8 cuboctahedra, edges with six equivalent YbNd12 cuboctahedra, edges with twelve equivalent NdYb4Nd8 cuboctahedra, faces with four equivalent YbNd12 cuboctahedra, and faces with sixteen NdYb4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.65–3.76 Å.