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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbH2OF by Materials Project

RbH2OF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to six equivalent H1+, three equivalent O2-, and four equivalent F1- atoms. There are a spread of Rb–H bond distances ranging from 2.93–3.08 Å. There are one shorter (2.91 Å) and two longer (3.30 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.90–2.95 Å. H1+ is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5H5(OF3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH2O2F by Materials Project

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.

36 MATERIALS SCIENCE↗