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Title: Materials Data on Rb2ZnH12(SeO7)2 by Materials Project

Abstract

Rb2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Inmore » the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-24182
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; Rb2ZnH12(SeO7)2; H-O-Rb-Se-Zn
OSTI Identifier:
1199963
DOI:
10.17188/1199963

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2ZnH12(SeO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199963.
Persson, Kristin, & Project, Materials. Materials Data on Rb2ZnH12(SeO7)2 by Materials Project. United States. doi:10.17188/1199963.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2ZnH12(SeO7)2 by Materials Project". United States. doi:10.17188/1199963. https://www.osti.gov/servlets/purl/1199963. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199963,
title = {Materials Data on Rb2ZnH12(SeO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom.},
doi = {10.17188/1199963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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