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Title: Materials Data on NaLi3 by Materials Project

Abstract

NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Li atoms to form NaLi12 cuboctahedra that share corners with four equivalent NaLi12 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with sixteen equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with eight equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Na–Li bond lengths. There are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Na and eight Li atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent LiNa4Li8 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with eight equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with ten equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Li–Li bond lengths. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Li atoms.

Authors:
Publication Date:
Other Number(s):
mp-1186151
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; NaLi3; Li-Na
OSTI Identifier:
1684242
DOI:
https://doi.org/10.17188/1684242

Citation Formats

The Materials Project. Materials Data on NaLi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684242.
The Materials Project. Materials Data on NaLi3 by Materials Project. United States. doi:https://doi.org/10.17188/1684242
The Materials Project. 2020. "Materials Data on NaLi3 by Materials Project". United States. doi:https://doi.org/10.17188/1684242. https://www.osti.gov/servlets/purl/1684242. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684242,
title = {Materials Data on NaLi3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Li atoms to form NaLi12 cuboctahedra that share corners with four equivalent NaLi12 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with sixteen equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with eight equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Na–Li bond lengths. There are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Na and eight Li atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent LiNa4Li8 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with eight equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with ten equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Li–Li bond lengths. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Li atoms.},
doi = {10.17188/1684242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}