Materials Data on RbH2O2F by Materials Project

Abstract

RbH2O2F 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 body-centered cubic geometry to eight O atoms. There are four shorter (3.00 Å) and four longer (3.06 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six F atoms to form distorted edge-sharing RbF6 octahedra. There are a spread of Rb–F bond distances ranging from 2.88–3.00 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to four O and four F atoms. There are two shorter (3.03 Å) and two longer (3.15 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.76–3.17 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Rb and one H atom. In the second O site, O is bonded in a single-bond geometry to two Rb and one H atom. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to four Rb and two equivalent H atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Rb and two equivalent H atoms.