Materials Data on Tl3In7Se10 by Materials Project

Abstract

Tl3In7Se10 is I4/mcm-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 3.49–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.53 Å. There are seven inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) In–Se bond lengths. In the second In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. In the third In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fourth In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fifth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of In–Se bond distances ranging from 3.49–3.51 Å. In the sixth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are two shorter (3.49 Å) and six longer (3.50 Å) In–Se bond lengths. In the seventh In+2.43+ site, In+2.43+ 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. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.43+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms.