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Title: Materials Data on NaLiSe by Materials Project

Abstract

NaLiSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with six equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are one shorter (2.95 Å) and four longer (3.07 Å) Na–Se bond lengths. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with two equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.61–2.68 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28603
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; NaLiSe; Li-Na-Se
OSTI Identifier:
1202699
DOI:
https://doi.org/10.17188/1202699

Citation Formats

The Materials Project. Materials Data on NaLiSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202699.
The Materials Project. Materials Data on NaLiSe by Materials Project. United States. doi:https://doi.org/10.17188/1202699
The Materials Project. 2020. "Materials Data on NaLiSe by Materials Project". United States. doi:https://doi.org/10.17188/1202699. https://www.osti.gov/servlets/purl/1202699. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202699,
title = {Materials Data on NaLiSe by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with six equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are one shorter (2.95 Å) and four longer (3.07 Å) Na–Se bond lengths. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with two equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.61–2.68 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.},
doi = {10.17188/1202699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}