Materials Data on Tl3SbSe3 by Materials Project
Tl3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.24 Å) and three longer (3.66 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.21 Å) and three longer (3.80 Å) Tl–Se bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.20 Å) and three longer (3.66 Å) Tl–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.62 Å. Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sb3+ atom.