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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNi3 by Materials Project

NaNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ni atoms to form NaNi12 cuboctahedra that share corners with four equivalent NaNi12 cuboctahedra, corners with twenty-four NiNa4Ni4 cuboctahedra, edges with eight equivalent NaNi12 cuboctahedra, edges with eight equivalent NiNa4Ni4 cuboctahedra, faces with four equivalent NaNi12 cuboctahedra, and faces with six equivalent NiNa4Ni8 cuboctahedra. There are eight shorter (2.61 Å) and four longer (2.64 Å) Na–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NiNa4Ni4 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with sixteen NiNa4Ni4 cuboctahedra, edges with four equivalent NaNi12 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, and faces with six equivalent NiNa4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Na and eight equivalent Ni atoms to form distorted NiNa4Ni8 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with twenty NiNa4Ni4 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, faces with four equivalent NiNa4Ni8 cuboctahedra, and faces with six equivalent NaNi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi3 by Materials Project

NaNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ni atoms to form a mixture of face and corner-sharing NaNi12 cuboctahedra. All Na–Ni bond lengths are 2.62 Å. Ni is bonded in a distorted square co-planar geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni by Materials Project

Na3Ni 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 distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ni atoms. All Na–Na bond lengths are 3.15 Å. All Na–Ni bond lengths are 3.64 Å. In the second Na site, Na is bonded to four equivalent Na and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ni4 tetrahedra. All Na–Ni bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to fourteen Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni by Materials Project

Na3Ni 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 four equivalent Na and four equivalent Ni atoms to form distorted NaNa4Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with sixteen NaNa4Ni4 cuboctahedra, edges with four equivalent NiNa12 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, and faces with six equivalent NaNa4Ni4 cuboctahedra. All Na–Na bond lengths are 3.21 Å. All Na–Ni bond lengths are 3.21 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Ni atoms to form distorted NaNa8Ni4 cuboctahedra that share corners with eight equivalent NiNa12 cuboctahedra, corners with twenty NaNa4Ni4 cuboctahedra, edges with sixteen NaNa4Ni4 cuboctahedra, faces with four equivalent NaNa8Ni4 cuboctahedra, and faces with six equivalent NiNa12 cuboctahedra. All Na–Ni bond lengths are 3.27 Å. Ni is bonded to twelve Na atoms to form NiNa12 cuboctahedra that share corners with four equivalent NiNa12 cuboctahedra, corners with twenty-four NaNa4Ni4 cuboctahedra, edges with eight equivalent NaNa4Ni4 cuboctahedra, edges with eight equivalent NiNa12 cuboctahedra, faces with four equivalent NiNa12 cuboctahedra, and faces with six equivalent NaNa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗