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DOE OSTI2020

Materials Data on Rb3H(SeO4)2 by Materials Project

Rb3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.27 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb3H(SeO4)2 by Materials Project

Rb3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗