Materials Data on Na3Sn by Materials Project

Abstract

Na3Sn 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 Sn atoms to form distorted NaNa4Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with sixteen NaNa4Sn4 cuboctahedra, edges with four equivalent SnNa12 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, and faces with six equivalent NaNa4Sn4 cuboctahedra. All Na–Na bond lengths are 3.42 Å. All Na–Sn bond lengths are 3.42 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form distorted NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with twenty NaNa4Sn4 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, faces with four equivalent NaNa8Sn4 cuboctahedra, and faces with six equivalent SnNa12 cuboctahedra. All Na–Sn bond lengths are 3.46 Å. Sn is bonded to twelve Na atoms to form SnNa12 cuboctahedra that share corners with four equivalent SnNa12 cuboctahedra, corners with twenty-four NaNa4Sn4 cuboctahedra, edges with eight equivalent NaNa4Sn4 cuboctahedra, edges with eight equivalent SnNa12 cuboctahedra, faces with four equivalent SnNa12 cuboctahedra, and faces with six equivalent NaNa8Sn4 cuboctahedra.