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Title: Materials Data on LiAsH2OF6 by Materials Project

Abstract

LiAsH2OF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. Both Li–O bond lengths are 2.17 Å. All Li–F bond lengths are 2.07 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. 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. 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 bent 150 degrees geometry to one Li1+ and one As5+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1285142
Report Number(s):
mp-697263
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiAsH2OF6; As-F-H-Li-O

Citation Formats

The Materials Project. Materials Data on LiAsH2OF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285142.
The Materials Project. Materials Data on LiAsH2OF6 by Materials Project. United States. https://doi.org/10.17188/1285142
The Materials Project. 2020. "Materials Data on LiAsH2OF6 by Materials Project". United States. https://doi.org/10.17188/1285142. https://www.osti.gov/servlets/purl/1285142.
@article{osti_1285142,
title = {Materials Data on LiAsH2OF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAsH2OF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. Both Li–O bond lengths are 2.17 Å. All Li–F bond lengths are 2.07 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. 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. 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 bent 150 degrees geometry to one Li1+ and one As5+ atom.},
doi = {10.17188/1285142},
url = {https://www.osti.gov/biblio/1285142}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}