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Title: Materials Data on Li2B12H26O7 by Materials Project

Abstract

Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In themore » third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699473
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; Li2B12H26O7; B-H-Li-O
OSTI Identifier:
1285514
DOI:
10.17188/1285514

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2B12H26O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285514.
Persson, Kristin, & Project, Materials. Materials Data on Li2B12H26O7 by Materials Project. United States. doi:10.17188/1285514.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2B12H26O7 by Materials Project". United States. doi:10.17188/1285514. https://www.osti.gov/servlets/purl/1285514. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285514,
title = {Materials Data on Li2B12H26O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.},
doi = {10.17188/1285514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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