Materials Data on LaTlGeSe4 by Materials Project

Abstract

LaTlGeSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.37 Å. Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.56 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Tl1+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Tl1+, and one Ge4+ atom.