Materials Data on BaTl4 by Materials Project

Abstract

BaTl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to sixteen Tl atoms. There are a spread of Ba–Tl bond distances ranging from 3.69–4.24 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five equivalent Ba and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.19–3.32 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to three equivalent Ba and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.17–3.56 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to four equivalent Ba and six Tl atoms. Both Tl–Tl bond lengths are 3.52 Å. In the fourth Tl site, Tl is bonded in a 11-coordinate geometry to four equivalent Ba and seven Tl atoms. The Tl–Tl bond length is 3.31 Å.