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Title: Materials Data on LiZrN2 by Materials Project

Abstract

LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four N+2.50- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.26 Å. Zr4+ is bonded to six N+2.50- atoms to form edge-sharing ZrN6 octahedra. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted NLiZr3 tetrahedra that share corners with six equivalent NLi3Zr3 octahedra, corners with six equivalent NLiZr3 tetrahedra, and edges with three equivalent NLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second N+2.50- site, N+2.50- is bonded to three equivalent Li1+ and three equivalent Zr4+ atoms to form NLi3Zr3 octahedra that share corners with six equivalent NLiZr3 tetrahedra, edges with six equivalent NLi3Zr3 octahedra, and edges with three equivalent NLiZr3 tetrahedra.

Publication Date:
Other Number(s):
mp-1222451
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; LiZrN2; Li-N-Zr
OSTI Identifier:
1651542
DOI:
https://doi.org/10.17188/1651542

Citation Formats

The Materials Project. Materials Data on LiZrN2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651542.
The Materials Project. Materials Data on LiZrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1651542
The Materials Project. 2019. "Materials Data on LiZrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1651542. https://www.osti.gov/servlets/purl/1651542. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651542,
title = {Materials Data on LiZrN2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZrN2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four N+2.50- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.26 Å. Zr4+ is bonded to six N+2.50- atoms to form edge-sharing ZrN6 octahedra. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to one Li1+ and three equivalent Zr4+ atoms to form distorted NLiZr3 tetrahedra that share corners with six equivalent NLi3Zr3 octahedra, corners with six equivalent NLiZr3 tetrahedra, and edges with three equivalent NLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second N+2.50- site, N+2.50- is bonded to three equivalent Li1+ and three equivalent Zr4+ atoms to form NLi3Zr3 octahedra that share corners with six equivalent NLiZr3 tetrahedra, edges with six equivalent NLi3Zr3 octahedra, and edges with three equivalent NLiZr3 tetrahedra.},
doi = {10.17188/1651542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}