Materials Data on As2Cl3OF5 by Materials Project

Abstract

As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ 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.