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Title: Materials Data on LiTaN2 by Materials Project

Abstract

LiTaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are amore » spread of Ta–N bond distances ranging from 2.06–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–N bond distances ranging from 2.03–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.« less

Publication Date:
Other Number(s):
mp-1029625
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; LiTaN2; Li-N-Ta
OSTI Identifier:
1745234
DOI:
https://doi.org/10.17188/1745234

Citation Formats

The Materials Project. Materials Data on LiTaN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745234.
The Materials Project. Materials Data on LiTaN2 by Materials Project. United States. doi:https://doi.org/10.17188/1745234
The Materials Project. 2020. "Materials Data on LiTaN2 by Materials Project". United States. doi:https://doi.org/10.17188/1745234. https://www.osti.gov/servlets/purl/1745234. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745234,
title = {Materials Data on LiTaN2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–N bond distances ranging from 2.06–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–N bond distances ranging from 2.03–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.},
doi = {10.17188/1745234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}