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Title: Materials Data on NaLiCO3 by Materials Project

Abstract

LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the third O2- site, O2-more » is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-557375
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; NaLiCO3; C-Li-Na-O
OSTI Identifier:
1269809
DOI:
10.17188/1269809

Citation Formats

The Materials Project. Materials Data on NaLiCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269809.
The Materials Project. Materials Data on NaLiCO3 by Materials Project. United States. doi:10.17188/1269809.
The Materials Project. 2020. "Materials Data on NaLiCO3 by Materials Project". United States. doi:10.17188/1269809. https://www.osti.gov/servlets/purl/1269809. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269809,
title = {Materials Data on NaLiCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom.},
doi = {10.17188/1269809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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