Materials Data on Ag3CS(NO2)3 by Materials Project

Abstract

Ag3CS(NO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one N+2.33+, one S2-, and six O2- atoms. The Ag–N bond length is 2.34 Å. The Ag–S bond length is 2.80 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form distorted face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.52–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one N+2.33+, one S2-, and four O2- atoms. The Ag–N bond length is 2.25 Å. The Ag–S bond length is 2.94 Å. There are a spread of Ag–O bond distances ranging from 2.40–3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.59 Å. There are a spread of Ag–O bond distances ranging from 2.77–2.96 Å. C4+ is bonded in a distorted linear geometry to one N+2.33+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to two Ag1+ and one C4+ atom. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. S2- is bonded in a 2-coordinate geometry to four Ag1+, one C4+, and one O2- atom. The S–O bond length is 3.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+, one N+2.33+, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom.