Materials Data on RbHSO4 by Materials Project

Abstract

RbHSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.53 Å. In the third 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 2.85–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.61 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one H1+, and one S6+ atom.