Materials Data on Ag8SnSe6 by Materials Project

Abstract

Ag8SnSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.57–3.66 Å. In the fourth 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 2.71–2.79 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.94 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Ag1+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three Ag1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.