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Title: Materials Data on Li2CoH8(CO5)2 by Materials Project

Abstract

Li2CoH8(CO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.42 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.30 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first 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 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. In the fourth 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 distortedmore » water-like geometry to two equivalent Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one C4+ 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-770598
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; Li2CoH8(CO5)2; C-Co-H-Li-O
OSTI Identifier:
1299912
DOI:
10.17188/1299912

Citation Formats

The Materials Project. Materials Data on Li2CoH8(CO5)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299912.
The Materials Project. Materials Data on Li2CoH8(CO5)2 by Materials Project. United States. doi:10.17188/1299912.
The Materials Project. 2017. "Materials Data on Li2CoH8(CO5)2 by Materials Project". United States. doi:10.17188/1299912. https://www.osti.gov/servlets/purl/1299912. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1299912,
title = {Materials Data on Li2CoH8(CO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CoH8(CO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.42 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.30 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first 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 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. In the fourth 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 distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms.},
doi = {10.17188/1299912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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