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DOE OSTI2020

Materials Data on PCl2OF by Materials Project

POCl2F is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoryl fluorodichloride molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2-, two Cl1-, and one F1- atom. The P–O bond length is 1.47 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. The P–F bond length is 1.57 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- 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↗

DOE OSTI2020

Materials Data on PClOF2 by Materials Project

POClF2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight chlorodifluorophosphorus oxide molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The P–O bond length is 1.46 Å. The P–Cl bond length is 1.98 Å. Both P–F bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one P5+ atom. Cl1- 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↗