Materials Data on Tl3In3SnSe8 by Materials Project

Abstract

Tl3In3SnSe8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.70–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–2.90 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.22 Å) and two longer (3.31 Å) In–Se bond lengths. Sn4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are two shorter (2.80 Å) and two longer (3.06 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Tl1+, two equivalent In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one In3+, and one Sn4+ atom.