NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form NaBa12 cuboctahedra that share corners with four equivalent Na(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Na4 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent Na(1) and eight equivalent Ba(1) atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Na4 cuboctahedra, corners with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra.
NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form NaBa12 cuboctahedra that share corners with four equivalent Na(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra. All Na(1)-Ba(2) bond lengths are 4.22 Å. All Na(1)-Ba(1) bond lengths are 4.46 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Ba8Na4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, faces with four equivalent Na(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Na4 cuboctahedra. All Ba(1)-Ba(1) bond lengths are 4.22 Å. All Ba(1)-Ba(2) bond lengths are 4.46 Å. In the second Ba site, Ba(2) is bonded to four equivalent Na(1) and eight equivalent Ba(1) atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Na4 cuboctahedra, corners with eight equivalent Na(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Na4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Na4 cuboctahedra, faces with four equivalent Ba(2)Ba8Na4 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Na4 cuboctahedra.