Materials Data on RbO2F by Materials Project

Abstract

RbO2F crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (3.08 Å) and two longer (3.24 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.69–3.00 Å. In the second Rb site, Rb is bonded to six F atoms to form edge-sharing RbF6 octahedra. There are a spread of Rb–F bond distances ranging from 2.92–3.05 Å. In the third Rb site, Rb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.99 Å) and four longer (3.00 Å) Rb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Rb and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Rb and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Rb atoms. In the second F site, F is bonded in a rectangular see-saw-like geometry to four Rb atoms.