Materials Data on PSN9 by Materials Project

Abstract

PN9S is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PN9S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N+0.33- and one S2- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. The P–S bond length is 1.91 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a single-bond geometry to one P5+ atom.