Materials Data on Ag2As3S6N by Materials Project

Abstract

Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ag1+, two As+4.33+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two As+4.33+, and one N3- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+4.33+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As+4.33+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom.