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Title: Materials Data on LiMg(AlH4)3 by Materials Project

Abstract

LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners withmore » two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Al–H bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1180600
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; LiMg(AlH4)3; Al-H-Li-Mg
OSTI Identifier:
1666875
DOI:
https://doi.org/10.17188/1666875

Citation Formats

The Materials Project. Materials Data on LiMg(AlH4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666875.
The Materials Project. Materials Data on LiMg(AlH4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1666875
The Materials Project. 2019. "Materials Data on LiMg(AlH4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1666875. https://www.osti.gov/servlets/purl/1666875. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1666875,
title = {Materials Data on LiMg(AlH4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Al–H bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom.},
doi = {10.17188/1666875},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}