Materials Data on Na3Tl by Materials Project

Na3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Tl atoms to form distorted NaNa8Tl4 cuboctahedra that share corners with four equivalent TlNa12 cuboctahedra, corners with fourteen equivalent NaNa8Tl4 cuboctahedra, edges with six equivalent TlNa12 cuboctahedra, edges with twelve equivalent NaNa8Tl4 cuboctahedra, faces with four equivalent TlNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Tl4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.38–3.62 Å. There are two shorter (3.50 Å) and two longer (3.52 Å) Na–Tl bond lengths. Tl is bonded to twelve equivalent Na atoms to form TlNa12 cuboctahedra that share corners with six equivalent TlNa12 cuboctahedra, corners with twelve equivalent NaNa8Tl4 cuboctahedra, edges with eighteen equivalent NaNa8Tl4 cuboctahedra, faces with eight equivalent TlNa12 cuboctahedra, and faces with twelve equivalent NaNa8Tl4 cuboctahedra.