Materials Data on Ba2GeSe4 by Materials Project

Abstract

Ba2GeSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.75 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.