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Title: Materials Data on LiH(CO2)2 by Materials Project

Abstract

LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1210976
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiH(CO2)2; C-H-Li-O
OSTI Identifier:
1758041
DOI:
https://doi.org/10.17188/1758041

Citation Formats

The Materials Project. Materials Data on LiH(CO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758041.
The Materials Project. Materials Data on LiH(CO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758041
The Materials Project. 2020. "Materials Data on LiH(CO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758041. https://www.osti.gov/servlets/purl/1758041. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758041,
title = {Materials Data on LiH(CO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.},
doi = {10.17188/1758041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}