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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaTa3 by Materials Project

NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ta by Materials Project

Na3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ta atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent NaNa8Ta4 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with ten equivalent NaNa8Ta4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.48 Å) Na–Na bond lengths. All Na–Ta bond lengths are 3.48 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Ta atoms. All Na–Ta bond lengths are 3.34 Å. Ta is bonded to twelve Na atoms to form TaNa12 cuboctahedra that share corners with four equivalent TaNa12 cuboctahedra, edges with eight equivalent TaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ta4 cuboctahedra, faces with four equivalent TaNa12 cuboctahedra, and faces with eight equivalent NaNa8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗