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Title: Materials Data on LiH20C8BrO4 by Materials Project

Abstract

LiC8H20O4Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiC8H20O4Br clusters. Li1+ is bonded to four O2- and one Br1- atom to form distorted LiBrO4 trigonal bipyramids that share corners with four CH3O tetrahedra. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. The Li–Br bond length is 2.62 Å. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the third C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the fourth C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra thatmore » share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. Br1- is bonded in a single-bond geometry to one Li1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738609
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; LiH20C8BrO4; Br-C-H-Li-O
OSTI Identifier:
1287884
DOI:
10.17188/1287884

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiH20C8BrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287884.
Persson, Kristin, & Project, Materials. Materials Data on LiH20C8BrO4 by Materials Project. United States. doi:10.17188/1287884.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiH20C8BrO4 by Materials Project". United States. doi:10.17188/1287884. https://www.osti.gov/servlets/purl/1287884. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287884,
title = {Materials Data on LiH20C8BrO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiC8H20O4Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiC8H20O4Br clusters. Li1+ is bonded to four O2- and one Br1- atom to form distorted LiBrO4 trigonal bipyramids that share corners with four CH3O tetrahedra. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. The Li–Br bond length is 2.62 Å. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the third C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the fourth C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. Br1- is bonded in a single-bond geometry to one Li1+ atom.},
doi = {10.17188/1287884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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