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Title: Materials Data on LiAsH20(C2O)4 by Materials Project

Abstract

LiAsH20(C2O)4 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiAsH20(C2O)4 clusters. Li1+ is bonded in a 5-coordinate geometry to one As3- and four O2- atoms. The Li–As bond length is 2.75 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Li–O bond lengths. There are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the second C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometrymore » to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.44 Å. As3- is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738611
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; LiAsH20(C2O)4; As-C-H-Li-O
OSTI Identifier:
1268367
DOI:
10.17188/1268367

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAsH20(C2O)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268367.
Persson, Kristin, & Project, Materials. Materials Data on LiAsH20(C2O)4 by Materials Project. United States. doi:10.17188/1268367.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAsH20(C2O)4 by Materials Project". United States. doi:10.17188/1268367. https://www.osti.gov/servlets/purl/1268367. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268367,
title = {Materials Data on LiAsH20(C2O)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiAsH20(C2O)4 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiAsH20(C2O)4 clusters. Li1+ is bonded in a 5-coordinate geometry to one As3- and four O2- atoms. The Li–As bond length is 2.75 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Li–O bond lengths. There are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the second C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.44 Å. As3- is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms.},
doi = {10.17188/1268367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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