Materials Data on PSe3N2O by Materials Project

Abstract

PN2Se3O is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PN2Se3O clusters. P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) P–Se bond lengths. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a water-like geometry to two Se2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) N–Se bond length. In the second N+1.50+ site, N+1.50+ is bonded in a single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.73 Å. The N–O bond length is 1.17 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N+1.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one P5+ and two N+1.50+ atoms. O2- is bonded in a single-bond geometry to one N+1.50+ atom.