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Title: Materials Data on Mg(AlH4)2 by Materials Project

Abstract

Mg(AlH4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH5 trigonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.87–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Al–H bond distances ranging from 1.63–2.05 Å. In the second Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–H bond distances ranging from 1.63–2.04 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry tomore » one Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the fifth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1185517
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; Mg(AlH4)2; Al-H-Mg
OSTI Identifier:
1758629
DOI:
https://doi.org/10.17188/1758629

Citation Formats

The Materials Project. Materials Data on Mg(AlH4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758629.
The Materials Project. Materials Data on Mg(AlH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758629
The Materials Project. 2020. "Materials Data on Mg(AlH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758629. https://www.osti.gov/servlets/purl/1758629. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758629,
title = {Materials Data on Mg(AlH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(AlH4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH5 trigonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.87–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Al–H bond distances ranging from 1.63–2.05 Å. In the second Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–H bond distances ranging from 1.63–2.04 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the fifth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom.},
doi = {10.17188/1758629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}