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Title: Materials Data on LiH3C2O5 by Materials Project

Abstract

LiC2H3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1102469
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; LiH3C2O5; C-H-Li-O
OSTI Identifier:
1723201
DOI:
https://doi.org/10.17188/1723201

Citation Formats

The Materials Project. Materials Data on LiH3C2O5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1723201.
The Materials Project. Materials Data on LiH3C2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1723201
The Materials Project. 2018. "Materials Data on LiH3C2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1723201. https://www.osti.gov/servlets/purl/1723201. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1723201,
title = {Materials Data on LiH3C2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiC2H3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms.},
doi = {10.17188/1723201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}