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

Abstract

Li2CoH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.59 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.12 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. Theremore » is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-770604
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:
1299918
DOI:
10.17188/1299918

Citation Formats

The Materials Project. Materials Data on Li2CoH8(CO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299918.
The Materials Project. Materials Data on Li2CoH8(CO5)2 by Materials Project. United States. doi:10.17188/1299918.
The Materials Project. 2020. "Materials Data on Li2CoH8(CO5)2 by Materials Project". United States. doi:10.17188/1299918. https://www.osti.gov/servlets/purl/1299918. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299918,
title = {Materials Data on Li2CoH8(CO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CoH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.59 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.12 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms.},
doi = {10.17188/1299918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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