Materials Data on Rb5H5(OF3)2 by Materials Project

Abstract

Rb5H5(OF3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+, two equivalent O2-, and six F1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.09 Å. There are one shorter (3.00 Å) and one longer (3.12 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+, one O2-, and five F1- atoms. The Rb–H bond length is 2.91 Å. The Rb–O bond length is 2.94 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.