Materials Data on AlTlBr4 by Materials Project

Abstract

TlAlBr4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six Br1- atoms. There are two shorter (3.40 Å) and four longer (3.54 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.50–3.75 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.32–2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tl1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Tl1+ and one Al3+ atom.