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Title: Materials Data on MgAlH4O2F5 by Materials Project

Abstract

MgAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mg–O bond lengths are 2.09 Å. All Mg–F bond lengths are 2.02 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–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 one Mg2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-24142
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgAlH4O2F5; Al-F-H-Mg-O
OSTI Identifier:
1199935
DOI:
https://doi.org/10.17188/1199935

Citation Formats

The Materials Project. Materials Data on MgAlH4O2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199935.
The Materials Project. Materials Data on MgAlH4O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1199935
The Materials Project. 2020. "Materials Data on MgAlH4O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1199935. https://www.osti.gov/servlets/purl/1199935. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1199935,
title = {Materials Data on MgAlH4O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MgO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mg–O bond lengths are 2.09 Å. All Mg–F bond lengths are 2.02 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent MgO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–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 one Mg2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1199935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}