Materials Data on Tl2AgI3 by Materials Project
AgTl2I3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent I1- atoms to form face-sharing AgI6 octahedra. All Ag–I bond lengths are 3.16 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted face-sharing AgI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.92 Å) Ag–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.45–4.03 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ag1+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 7-coordinate geometry to two Ag1+ and five equivalent Tl1+ atoms.