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Title: Materials Data on LiCuHCO4 by Materials Project

Abstract

LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one H1+ atom.

Publication Date:
Other Number(s):
mp-769201
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; LiCuHCO4; C-Cu-H-Li-O
OSTI Identifier:
1298666
DOI:
10.17188/1298666

Citation Formats

The Materials Project. Materials Data on LiCuHCO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298666.
The Materials Project. Materials Data on LiCuHCO4 by Materials Project. United States. doi:10.17188/1298666.
The Materials Project. 2020. "Materials Data on LiCuHCO4 by Materials Project". United States. doi:10.17188/1298666. https://www.osti.gov/servlets/purl/1298666. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298666,
title = {Materials Data on LiCuHCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one H1+ atom.},
doi = {10.17188/1298666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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