Materials Data on FeAgAs(S2N3)2 by Materials Project

Abstract

FeAgAs(N3S2)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Fe3+ is bonded in a 4-coordinate geometry to four equivalent N+0.33- atoms. All Fe–N bond lengths are 1.81 Å. Ag2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.55 Å. As5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All As–S bond lengths are 2.20 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Fe3+, one N+0.33-, and one S2- atom. The N–N bond length is 1.34 Å. The N–S bond length is 2.52 Å. In the second N+0.33- site, N+0.33- is bonded in a water-like geometry to two equivalent N+0.33- atoms. S2- is bonded in a 3-coordinate geometry to one Ag2+, one As5+, and one N+0.33- atom.