Materials Data on TlGaI4 by Materials Project
TlGaI4 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 3.64–4.14 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom.