DOI: 10.17188/1284165
title: Materials Data on Tl2In3Se5 by Materials Project

description: Tl2In3Se5 is I4/mcm-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.50–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Tl–Se bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Se2- atoms. There are two shorter (3.51 Å) and six longer (3.52 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Se2- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Tl–Se bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Se2- atoms. There are two shorter (3.51 Å) and six longer (3.52 Å) Tl–Se bond lengths. There are five inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In+2.67+ site, In+2.67+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are two shorter (3.50 Å) and six longer (3.52 Å) In–Se bond lengths. In the fourth In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) In–Se bond lengths. In the fifth In+2.67+ site, In+2.67+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In+2.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.67+ atoms. Both Se–In bond lengths are 2.65 Å. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In+2.67+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent In+2.67+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent In+2.67+ atoms. Both Se–In bond lengths are 2.65 Å. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In+2.67+ atoms.