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Title: Materials Data on RbSr(BH4)3 by Materials Project

Abstract

RbSr(BH4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.81–3.11 Å. Sr2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.68 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the thirdmore » H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194771
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; RbSr(BH4)3; B-H-Rb-Sr
OSTI Identifier:
1679850
DOI:
https://doi.org/10.17188/1679850

Citation Formats

The Materials Project. Materials Data on RbSr(BH4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679850.
The Materials Project. Materials Data on RbSr(BH4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1679850
The Materials Project. 2019. "Materials Data on RbSr(BH4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1679850. https://www.osti.gov/servlets/purl/1679850. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679850,
title = {Materials Data on RbSr(BH4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSr(BH4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.81–3.11 Å. Sr2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Sr–H bond distances ranging from 2.41–2.68 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Sr2+, and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one B3- atom.},
doi = {10.17188/1679850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}