Materials Data on NaTl3 by Materials Project

Abstract

NaTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Tl atoms to form NaTl12 cuboctahedra that share corners with four equivalent NaTl12 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with sixteen equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with eight equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.49 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Na and eight Tl atoms to form distorted TlNa4Tl8 cuboctahedra that share corners with twelve equivalent TlNa4Tl8 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with eight equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with ten equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.49 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Tl atoms.