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Title: Materials Data on Li2MgIr by Materials Project

Abstract

Li2MgIr crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Li–Li bond lengths are 2.46 Å. All Li–Ir bond lengths are 2.66 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Ir atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. All Li–Li bond lengths are 2.62 Å. All Li–Ir bond lengths are 2.68 Å. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, four Mg, and six equivalent Ir atoms. There are three shorter (2.78 Å) and one longer (2.92 Å) Li–Mg bond lengths. There are three shorter (2.96 Å) and three longer (3.26 Å) Li–Ir bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Irmore » atoms. All Mg–Ir bond lengths are 2.70 Å. Ir is bonded in a distorted body-centered cubic geometry to ten Li and four Mg atoms.« less

Publication Date:
Other Number(s):
mp-1188448
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; Li2MgIr; Ir-Li-Mg
OSTI Identifier:
1662582
DOI:
https://doi.org/10.17188/1662582

Citation Formats

The Materials Project. Materials Data on Li2MgIr by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662582.
The Materials Project. Materials Data on Li2MgIr by Materials Project. United States. doi:https://doi.org/10.17188/1662582
The Materials Project. 2019. "Materials Data on Li2MgIr by Materials Project". United States. doi:https://doi.org/10.17188/1662582. https://www.osti.gov/servlets/purl/1662582. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662582,
title = {Materials Data on Li2MgIr by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MgIr crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Li–Li bond lengths are 2.46 Å. All Li–Ir bond lengths are 2.66 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Ir atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. All Li–Li bond lengths are 2.62 Å. All Li–Ir bond lengths are 2.68 Å. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, four Mg, and six equivalent Ir atoms. There are three shorter (2.78 Å) and one longer (2.92 Å) Li–Mg bond lengths. There are three shorter (2.96 Å) and three longer (3.26 Å) Li–Ir bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.72 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.70 Å. Ir is bonded in a distorted body-centered cubic geometry to ten Li and four Mg atoms.},
doi = {10.17188/1662582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}