Materials Data on Tl3In2Se5 by Materials Project

Abstract

Tl3In2Se5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are five inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are one shorter (3.51 Å) and seven longer (3.52 Å) Tl–Se bond lengths. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to four Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.47–3.54 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.54 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the third In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. The Se–Tl bond length is 2.73 Å. The Se–In bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two In+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two equivalent In+2.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two equivalent In+2.50+ atoms.