Materials Data on Cr4PN3O16 by Materials Project

(Cr4PO16)2(N2)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine ammonia molecules and three Cr4PO16 clusters. In each Cr4PO16 cluster, there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.84 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.