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Title: Materials Data on LiTi2N3 by Materials Project

Abstract

LiTi2N3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent TiN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.10–2.29 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent TiN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.88–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Ti4+ atoms to form a mixture of corner and edge-sharing NLi3Ti2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing NLiTi4 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1029424
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; LiTi2N3; Li-N-Ti
OSTI Identifier:
1672504
DOI:
https://doi.org/10.17188/1672504

Citation Formats

The Materials Project. Materials Data on LiTi2N3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1672504.
The Materials Project. Materials Data on LiTi2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1672504
The Materials Project. 2018. "Materials Data on LiTi2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1672504. https://www.osti.gov/servlets/purl/1672504. Pub date:Wed Oct 17 00:00:00 EDT 2018
@article{osti_1672504,
title = {Materials Data on LiTi2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2N3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent TiN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.10–2.29 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent TiN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.88–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Ti4+ atoms to form a mixture of corner and edge-sharing NLi3Ti2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing NLiTi4 trigonal bipyramids.},
doi = {10.17188/1672504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}