Materials Data on Ba2SiSe4 by Materials Project

Abstract

Ba2SiSe4 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 3.33–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.87 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–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 Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.