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Title: Materials Data on LiSc(BH4)4 by Materials Project

Abstract

LiSc(BH4)4 crystallizes in the orthorhombic Ccc2 space group. The structure is one-dimensional and consists of four LiSc(BH4)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent H+0.50+ atoms. Both Li–H bond lengths are 1.80 Å. Sc3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.09–2.16 Å. There are two 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 are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded inmore » a single-bond geometry to one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1222578
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; LiSc(BH4)4; B-H-Li-Sc
OSTI Identifier:
1681255
DOI:
https://doi.org/10.17188/1681255

Citation Formats

The Materials Project. Materials Data on LiSc(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681255.
The Materials Project. Materials Data on LiSc(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1681255
The Materials Project. 2020. "Materials Data on LiSc(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1681255. https://www.osti.gov/servlets/purl/1681255. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681255,
title = {Materials Data on LiSc(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSc(BH4)4 crystallizes in the orthorhombic Ccc2 space group. The structure is one-dimensional and consists of four LiSc(BH4)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent H+0.50+ atoms. Both Li–H bond lengths are 1.80 Å. Sc3+ is bonded in a distorted q6 geometry to ten H+0.50+ atoms. There are a spread of Sc–H bond distances ranging from 2.09–2.16 Å. There are two 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 are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.},
doi = {10.17188/1681255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}