Materials Data on Ga(Ag3Se2)3 by Materials Project

Abstract

Ag9GaSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.33 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.72–3.29 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ga3+ atom.