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Title: 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 tomore » 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.« less

Publication Date:
Other Number(s):
mp-707377
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbHSO4; H-O-Rb-S
OSTI Identifier:
1286394
DOI:
10.17188/1286394

Citation Formats

The Materials Project. Materials Data on RbHSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286394.
The Materials Project. Materials Data on RbHSO4 by Materials Project. United States. doi:10.17188/1286394.
The Materials Project. 2020. "Materials Data on RbHSO4 by Materials Project". United States. doi:10.17188/1286394. https://www.osti.gov/servlets/purl/1286394. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286394,
title = {Materials Data on RbHSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1286394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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