Materials Data on PO2 by Materials Project

Abstract

PO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraphosphorus octoxide molecules. there are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.70 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.