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Title: Materials Data on RbHSO2 by Materials Project

Abstract

RbHSO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbHSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Rb–H bond lengths are 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. 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 2.92–3.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+, one S2+, and one O2- atom. The H–S bond length is 2.11 Å. The H–O bond length is 1.01 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one H1+ atom. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry tomore » three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. 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 S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1189251
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; RbHSO2; H-O-Rb-S
OSTI Identifier:
1729449
DOI:
https://doi.org/10.17188/1729449

Citation Formats

The Materials Project. Materials Data on RbHSO2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729449.
The Materials Project. Materials Data on RbHSO2 by Materials Project. United States. doi:https://doi.org/10.17188/1729449
The Materials Project. 2019. "Materials Data on RbHSO2 by Materials Project". United States. doi:https://doi.org/10.17188/1729449. https://www.osti.gov/servlets/purl/1729449. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1729449,
title = {Materials Data on RbHSO2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbHSO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbHSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Rb–H bond lengths are 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.21 Å. 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 2.92–3.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+, one S2+, and one O2- atom. The H–S bond length is 2.11 Å. The H–O bond length is 1.01 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted single-bond geometry to one H1+ atom. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. 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 S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms.},
doi = {10.17188/1729449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}