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Title: Materials Data on LiAsH6(OF2)3 by Materials Project

Abstract

Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556562
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; LiAsH6(OF2)3; As-F-H-Li-O
OSTI Identifier:
1269419
DOI:
10.17188/1269419

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAsH6(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269419.
Persson, Kristin, & Project, Materials. Materials Data on LiAsH6(OF2)3 by Materials Project. United States. doi:10.17188/1269419.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAsH6(OF2)3 by Materials Project". United States. doi:10.17188/1269419. https://www.osti.gov/servlets/purl/1269419. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269419,
title = {Materials Data on LiAsH6(OF2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.},
doi = {10.17188/1269419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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