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Title: Materials Data on Li2CrH8Cl5O4 by Materials Project

Abstract

Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.99 Å.more » There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.« less

Publication Date:
Other Number(s):
mp-770676
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; Li2CrH8Cl5O4; Cl-Cr-H-Li-O
OSTI Identifier:
1300004
DOI:
10.17188/1300004

Citation Formats

The Materials Project. Materials Data on Li2CrH8Cl5O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300004.
The Materials Project. Materials Data on Li2CrH8Cl5O4 by Materials Project. United States. doi:10.17188/1300004.
The Materials Project. 2020. "Materials Data on Li2CrH8Cl5O4 by Materials Project". United States. doi:10.17188/1300004. https://www.osti.gov/servlets/purl/1300004. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300004,
title = {Materials Data on Li2CrH8Cl5O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.},
doi = {10.17188/1300004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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