Materials Data on Na4TlAu by Materials Project

Abstract

Na4AuTl crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four equivalent Au and one Tl atom. All Na–Au bond lengths are 3.07 Å. The Na–Tl bond length is 3.31 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six equivalent Tl atoms. There are a spread of Na–Na bond distances ranging from 3.27–3.31 Å. There are four shorter (3.59 Å) and two longer (3.74 Å) Na–Tl bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to one Na, two equivalent Au, and three equivalent Tl atoms. Both Na–Au bond lengths are 3.13 Å. There are two shorter (3.66 Å) and one longer (3.77 Å) Na–Tl bond lengths. Au is bonded in a 10-coordinate geometry to eight Na and two equivalent Au atoms. Both Au–Au bond lengths are 2.77 Å. Tl is bonded in a 1-coordinate geometry to thirteen Na and one Tl atom. The Tl–Tl bond length is 3.16 Å.