Materials Data on Tl3SnSe4 by Materials Project
Tl3SnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.72 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.61 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.64 Å. Sn3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl+1.67+ and one Sn3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl+1.67+ and one Sn3+ atom.