Materials Data on AlTlI4 by Materials Project
TlAlI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.65–4.15 Å. Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Al3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Al3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Al3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Al3+ atom.