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Title: Materials Data on Rb2MnH12(SeO7)2 by Materials Project

Abstract

Rb2MnH12(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 3.19 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.37 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.25 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 (1.75 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 0.99 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and onemore » longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Rb1+, two H1+, 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 distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198390
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb2MnH12(SeO7)2; H-Mn-O-Rb-Se
OSTI Identifier:
1688280
DOI:
https://doi.org/10.17188/1688280

Citation Formats

The Materials Project. Materials Data on Rb2MnH12(SeO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688280.
The Materials Project. Materials Data on Rb2MnH12(SeO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1688280
The Materials Project. 2019. "Materials Data on Rb2MnH12(SeO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1688280. https://www.osti.gov/servlets/purl/1688280. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688280,
title = {Materials Data on Rb2MnH12(SeO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2MnH12(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 3.19 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.37 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.25 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 (1.75 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 0.99 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Rb1+, two H1+, 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 distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms.},
doi = {10.17188/1688280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}