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All sourcesNASA NTRSDOE OSTI
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 Na3Yb by Materials Project

Na3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms. All Na–Na bond lengths are 3.68 Å. All Na–Yb bond lengths are 3.68 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Yb by Materials Project

Na3Yb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Yb atoms to form distorted NaNa8Yb4 cuboctahedra that share corners with four equivalent YbNa12 cuboctahedra, corners with fourteen equivalent NaNa8Yb4 cuboctahedra, edges with six equivalent YbNa12 cuboctahedra, edges with twelve equivalent NaNa8Yb4 cuboctahedra, faces with four equivalent YbNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Yb4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.71–3.97 Å. There are two shorter (3.79 Å) and two longer (3.85 Å) Na–Yb bond lengths. Yb is bonded to twelve equivalent Na atoms to form YbNa12 cuboctahedra that share corners with six equivalent YbNa12 cuboctahedra, corners with twelve equivalent NaNa8Yb4 cuboctahedra, edges with eighteen equivalent NaNa8Yb4 cuboctahedra, faces with eight equivalent YbNa12 cuboctahedra, and faces with twelve equivalent NaNa8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Yb by Materials Project

Na3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Yb atoms to form NaNa8Yb4 cuboctahedra that share corners with twelve equivalent NaNa8Yb4 cuboctahedra, edges with eight equivalent YbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Yb4 cuboctahedra, faces with four equivalent YbNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Yb4 cuboctahedra. All Na–Na bond lengths are 3.80 Å. All Na–Yb bond lengths are 3.80 Å. Yb is bonded to twelve equivalent Na atoms to form YbNa12 cuboctahedra that share corners with twelve equivalent YbNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Yb4 cuboctahedra, faces with six equivalent YbNa12 cuboctahedra, and faces with twelve equivalent NaNa8Yb4 cuboctahedra.

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↗