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Title: Materials Data on LiMoN2 by Materials Project

Abstract

LiMoN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with nine equivalent MoN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, edges with three equivalent MoN6 pentagonal pyramids, and a faceface with one MoN6 pentagonal pyramid. There are three shorter (2.15 Å) and three longer (2.27 Å) Li–N bond lengths. Mo5+ is bonded to six N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with nine equivalent LiN6 octahedra, edges with three equivalent LiN6 octahedra, edges with six equivalent MoN6 pentagonal pyramids, and a faceface with one LiN6 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing NLi3Mo3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture ofmore » edge, face, and corner-sharing NLi3Mo3 octahedra.« less

Publication Date:
Other Number(s):
mp-1211056
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; LiMoN2; Li-Mo-N
OSTI Identifier:
1664093
DOI:
https://doi.org/10.17188/1664093

Citation Formats

The Materials Project. Materials Data on LiMoN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664093.
The Materials Project. Materials Data on LiMoN2 by Materials Project. United States. doi:https://doi.org/10.17188/1664093
The Materials Project. 2020. "Materials Data on LiMoN2 by Materials Project". United States. doi:https://doi.org/10.17188/1664093. https://www.osti.gov/servlets/purl/1664093. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1664093,
title = {Materials Data on LiMoN2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMoN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with nine equivalent MoN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, edges with three equivalent MoN6 pentagonal pyramids, and a faceface with one MoN6 pentagonal pyramid. There are three shorter (2.15 Å) and three longer (2.27 Å) Li–N bond lengths. Mo5+ is bonded to six N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with nine equivalent LiN6 octahedra, edges with three equivalent LiN6 octahedra, edges with six equivalent MoN6 pentagonal pyramids, and a faceface with one LiN6 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing NLi3Mo3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Mo3 octahedra.},
doi = {10.17188/1664093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}