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Title: Materials Data on LiMgH3 by Materials Project

Abstract

LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-23736
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; LiMgH3; H-Li-Mg
OSTI Identifier:
1199696
DOI:
10.17188/1199696

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMgH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199696.
Persson, Kristin, & Project, Materials. Materials Data on LiMgH3 by Materials Project. United States. doi:10.17188/1199696.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMgH3 by Materials Project". United States. doi:10.17188/1199696. https://www.osti.gov/servlets/purl/1199696. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199696,
title = {Materials Data on LiMgH3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form distorted LiH6 octahedra that share corners with three equivalent MgH6 octahedra, corners with six equivalent LiH6 octahedra, edges with three equivalent MgH6 octahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (1.93 Å) and three longer (2.07 Å) Li–H bond lengths. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with three equivalent LiH6 octahedra, corners with six equivalent MgH6 octahedra, edges with three equivalent LiH6 octahedra, and a faceface with one LiH6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.92 Å) and three longer (2.01 Å) Mg–H bond length. H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing HLi2Mg2 trigonal pyramids.},
doi = {10.17188/1199696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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