Materials Data on Tl3BSe3 by Materials Project
Tl3BSe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.79 Å. B3+ is bonded in a trigonal planar geometry to three Se2- atoms. All B–Se bond lengths are 1.97 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Tl1+ and one B3+ atom.