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Title: Materials Data on LiH2CO3 by Materials Project

Abstract

LiCH2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. C3+ 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644256
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; LiH2CO3; C-H-Li-O
OSTI Identifier:
1280415
DOI:
10.17188/1280415

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiH2CO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280415.
Persson, Kristin, & Project, Materials. Materials Data on LiH2CO3 by Materials Project. United States. doi:10.17188/1280415.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiH2CO3 by Materials Project". United States. doi:10.17188/1280415. https://www.osti.gov/servlets/purl/1280415. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1280415,
title = {Materials Data on LiH2CO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCH2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. C3+ 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom.},
doi = {10.17188/1280415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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