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Title: Materials Data on LiHCO2 by Materials Project

Abstract

HCO2Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å)more » C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738714
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; LiHCO2; C-H-Li-O
OSTI Identifier:
1287909
DOI:
10.17188/1287909

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiHCO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287909.
Persson, Kristin, & Project, Materials. Materials Data on LiHCO2 by Materials Project. United States. doi:10.17188/1287909.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiHCO2 by Materials Project". United States. doi:10.17188/1287909. https://www.osti.gov/servlets/purl/1287909. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287909,
title = {Materials Data on LiHCO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HCO2Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C2+ atom.},
doi = {10.17188/1287909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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