Results for “NaYb3” | Engineering Papers

DOE OSTI2020

Materials Data on NaYb3 by Materials Project

NaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Na–Yb bond lengths are 3.75 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.75 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaYb3 by Materials Project

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.

36 MATERIALS SCIENCE↗