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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Sc by Materials Project

Na3Sc 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 Sc atoms to form distorted NaNa8Sc4 cuboctahedra that share corners with twelve equivalent NaNa8Sc4 cuboctahedra, edges with eight equivalent ScNa12 cuboctahedra, edges with sixteen equivalent NaNa8Sc4 cuboctahedra, faces with four equivalent ScNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Sc4 cuboctahedra. All Na–Na bond lengths are 3.56 Å. All Na–Sc bond lengths are 3.56 Å. Sc is bonded to twelve equivalent Na atoms to form ScNa12 cuboctahedra that share corners with twelve equivalent ScNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Sc4 cuboctahedra, faces with six equivalent ScNa12 cuboctahedra, and faces with twelve equivalent NaNa8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sc(BO3)2 by Materials Project

Na3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.03 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.15 Å) Sc–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗