Materials Data on Tl2Ge2Se5 by Materials Project

Abstract

Tl2Ge2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–4.14 Å. In the second 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 3.18–4.04 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.