Materials Data on Na2Tl by Materials Project
Na2Tl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four Tl atoms. Both Na–Na bond lengths are 3.46 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) Na–Tl bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Tl atoms. There are a spread of Na–Na bond distances ranging from 3.35–3.65 Å. There are a spread of Na–Tl bond distances ranging from 3.38–3.65 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five Tl atoms. There are a spread of Na–Na bond distances ranging from 3.58–3.95 Å. There are a spread of Na–Tl bond distances ranging from 3.44–3.76 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.20–3.32 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Na and three Tl atoms. There are two shorter (3.29 Å) and one longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight Na and three Tl atoms. The Tl–Tl bond length is 3.28 Å.