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Materials Data on PN3OF2 by Materials Project

F2PNNNO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four F2PNNNO clusters. In two of the F2PNNNO clusters, P5+ is bonded in a tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In two of the F2PNNNO clusters, P5+ is bonded in a distorted tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on PN2O4F by Materials Project

NOPNO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four PNO3F clusters. In each PNO3F cluster, P5+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one F1- atom. There is two shorter (1.47 Å) and one longer (2.17 Å) P–O bond length. The P–F bond length is 1.58 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗