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Title: Materials Data on Na2LiNiF6 by Materials Project

Abstract

Na2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NiF6 octahedra. All Na–F bond lengths are 2.74 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.99 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.88 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ni3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1114109
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; Na2LiNiF6; F-Li-Na-Ni
OSTI Identifier:
1681555
DOI:
https://doi.org/10.17188/1681555

Citation Formats

The Materials Project. Materials Data on Na2LiNiF6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1681555.
The Materials Project. Materials Data on Na2LiNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1681555
The Materials Project. 2018. "Materials Data on Na2LiNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1681555. https://www.osti.gov/servlets/purl/1681555. Pub date:Wed Aug 15 00:00:00 EDT 2018
@article{osti_1681555,
title = {Materials Data on Na2LiNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NiF6 octahedra. All Na–F bond lengths are 2.74 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.99 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.88 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ni3+ atom.},
doi = {10.17188/1681555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {8}
}