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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLa3 by Materials Project

NaLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent La atoms to form NaLa12 cuboctahedra that share corners with twelve equivalent NaLa12 cuboctahedra, edges with twenty-four equivalent LaNa4La8 cuboctahedra, faces with six equivalent NaLa12 cuboctahedra, and faces with twelve equivalent LaNa4La8 cuboctahedra. All Na–La bond lengths are 3.72 Å. La is bonded to four equivalent Na and eight equivalent La atoms to form LaNa4La8 cuboctahedra that share corners with twelve equivalent LaNa4La8 cuboctahedra, edges with eight equivalent NaLa12 cuboctahedra, edges with sixteen equivalent LaNa4La8 cuboctahedra, faces with four equivalent NaLa12 cuboctahedra, and faces with fourteen equivalent LaNa4La8 cuboctahedra. All La–La bond lengths are 3.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are six shorter (3.62 Å) and two longer (3.92 Å) Na–Na bond lengths. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the second Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. In the third Na site, Na is bonded to eight equivalent Na and four equivalent La atoms to form distorted NaNa8La4 cuboctahedra that share corners with four equivalent LaNa12 cuboctahedra, corners with fourteen NaNa8La4 cuboctahedra, edges with six equivalent LaNa12 cuboctahedra, edges with twelve equivalent NaNa8La4 cuboctahedra, faces with four equivalent LaNa12 cuboctahedra, and faces with sixteen NaNa8La4 cuboctahedra. There are two shorter (3.72 Å) and two longer (3.77 Å) Na–La bond lengths. La is bonded to twelve Na atoms to form LaNa12 cuboctahedra that share corners with six equivalent LaNa12 cuboctahedra, corners with twelve NaNa8La4 cuboctahedra, edges with eighteen NaNa8La4 cuboctahedra, faces with eight equivalent LaNa12 cuboctahedra, and faces with twelve NaNa8La4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La by Materials Project

Na3La 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 La atoms. All Na–Na bond lengths are 3.62 Å. All Na–La bond lengths are 3.62 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent La atoms. All Na–La bond lengths are 4.18 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa by Materials Project

LaNa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Na and six equivalent La atoms to form NaNa6La6 cuboctahedra that share corners with eighteen equivalent NaNa6La6 cuboctahedra, edges with six equivalent NaNa6La6 cuboctahedra, edges with twelve equivalent LaNa6La6 cuboctahedra, faces with eight equivalent NaNa6La6 cuboctahedra, and faces with twelve equivalent LaNa6La6 cuboctahedra. All Na–Na bond lengths are 3.61 Å. All Na–La bond lengths are 3.85 Å. La is bonded to six equivalent Na and six equivalent La atoms to form LaNa6La6 cuboctahedra that share corners with eighteen equivalent LaNa6La6 cuboctahedra, edges with six equivalent LaNa6La6 cuboctahedra, edges with twelve equivalent NaNa6La6 cuboctahedra, faces with eight equivalent LaNa6La6 cuboctahedra, and faces with twelve equivalent NaNa6La6 cuboctahedra. All La–La bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗