Materials Data on RbAsOF4 by Materials Project

Abstract

RbAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Rb–O bond length is 3.04 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.37 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. Both As–O bond lengths are 1.83 Å. There are a spread of As–F bond distances ranging from 1.79–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Rb1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one As5+ atom.