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Title: Materials Data on Li3BH6 by Materials Project

Abstract

Li6BH4BH4(H2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen molecules, one BH4 cluster, and one Li6BH4 framework. In the BH4 cluster, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3- atom. In the second H site, H is bonded in a single-bond geometry to one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3- atom. In the Li6BH4 framework, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Li–H bond length. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one B3- and two H atoms. The Li–B bond length is 2.27 Å. There is one shorter (1.81 Å) and one longer (1.97 Å) Li–H bond length. In themore » third Li1+ site, Li1+ is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.89 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.91 Å) and one longer (1.94 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a water-like geometry to two H atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.86 Å) and one longer (1.91 Å) Li–H bond length. B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted T-shaped geometry to three Li1+ atoms. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one B3- atom. In the third H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fourth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-1180683
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; Li3BH6; B-H-Li
OSTI Identifier:
1664115
DOI:
https://doi.org/10.17188/1664115

Citation Formats

The Materials Project. Materials Data on Li3BH6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664115.
The Materials Project. Materials Data on Li3BH6 by Materials Project. United States. doi:https://doi.org/10.17188/1664115
The Materials Project. 2019. "Materials Data on Li3BH6 by Materials Project". United States. doi:https://doi.org/10.17188/1664115. https://www.osti.gov/servlets/purl/1664115. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1664115,
title = {Materials Data on Li3BH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6BH4BH4(H2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen molecules, one BH4 cluster, and one Li6BH4 framework. In the BH4 cluster, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3- atom. In the second H site, H is bonded in a single-bond geometry to one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3- atom. In the Li6BH4 framework, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Li–H bond length. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one B3- and two H atoms. The Li–B bond length is 2.27 Å. There is one shorter (1.81 Å) and one longer (1.97 Å) Li–H bond length. In the third Li1+ site, Li1+ is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.89 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.91 Å) and one longer (1.94 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a water-like geometry to two H atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.86 Å) and one longer (1.91 Å) Li–H bond length. B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted T-shaped geometry to three Li1+ atoms. In the second H site, H is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one B3- atom. In the third H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fourth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.},
doi = {10.17188/1664115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}