Materials Data on AsN9 by Materials Project

Abstract

AsN9 is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsN9 clusters. As5+ is bonded in a distorted T-shaped geometry to three N+0.56- atoms. There are a spread of As–N bond distances ranging from 1.94–1.96 Å. There are nine inequivalent N+0.56- sites. In the first N+0.56- site, N+0.56- is bonded in a bent 120 degrees geometry to one As5+ and one N+0.56- atom. The N–N bond length is 1.23 Å. In the second N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. The N–N bond length is 1.15 Å. In the third N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms. The N–N bond length is 1.15 Å. In the fourth N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. The N–N bond length is 1.15 Å. In the fifth N+0.56- site, N+0.56- is bonded in a single-bond geometry to one N+0.56- atom. In the sixth N+0.56- site, N+0.56- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+0.56- atom. The N–N bond length is 1.23 Å. In the seventh N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms. The N–N bond length is 1.23 Å. In the eighth N+0.56- site, N+0.56- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+0.56- atom. In the ninth N+0.56- site, N+0.56- is bonded in a linear geometry to two N+0.56- atoms.