Materials Data on P2C3N9O7 by Materials Project

Abstract

(CN3)2CP2N3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight diaziridinimine molecules and two CP2N3O7 ribbons oriented in the (0, 1, 0) direction. In each CP2N3O7 ribbon, C+3.67+ is bonded in a trigonal planar geometry to three N+0.78- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ 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 P5+ site, P5+ 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. There are three inequivalent N+0.78- sites. In the first N+0.78- site, N+0.78- is bonded in a water-like geometry to one C+3.67+ and one O2- atom. The N–O bond length is 1.42 Å. In the second N+0.78- site, N+0.78- is bonded in a single-bond geometry to one C+3.67+ atom. In the third N+0.78- site, N+0.78- is bonded in a water-like geometry to one C+3.67+ and one O2- atom. The N–O bond length is 1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+0.78- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N+0.78- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.