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Title: Materials Data on RbAs2H5O8 by Materials Project

Abstract

RbH5(AsO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+more » is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one As5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one As5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699453
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; RbAs2H5O8; As-H-O-Rb
OSTI Identifier:
1285505
DOI:
10.17188/1285505

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbAs2H5O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285505.
Persson, Kristin, & Project, Materials. Materials Data on RbAs2H5O8 by Materials Project. United States. doi:10.17188/1285505.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbAs2H5O8 by Materials Project". United States. doi:10.17188/1285505. https://www.osti.gov/servlets/purl/1285505. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285505,
title = {Materials Data on RbAs2H5O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbH5(AsO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one As5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one As5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one As5+, and one H1+ atom.},
doi = {10.17188/1285505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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