Materials Data on RbAsOF5 by Materials Project

Abstract

RbAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.22 Å) and one longer (3.25 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.78–3.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is four shorter (1.79 Å) and one longer (1.80 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Rb atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom.