Materials Data on Ba5(GaSe4)2 by Materials Project

Abstract

Ba5Ga2Se8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three 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 3.15–3.81 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 3.24–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.63–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.40–2.53 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Ga–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom.