Materials Data on AsPCl3OF5 by Materials Project
AsPOCl3F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsPOCl3F5 clusters. As5+ is bonded to one O2- and five F1- atoms to form AsOF5 octahedra that share a cornercorner with one PCl3O tetrahedra. The As–O bond length is 1.98 Å. There are a spread of As–F bond distances ranging from 1.75–1.77 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one AsOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. The P–O bond length is 1.52 Å. All P–Cl bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to one As5+ and one P5+ atom. There are three 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 distorted single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.