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Title: Materials Data on LaWN3 by Materials Project

Abstract

LaWN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent WN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.43–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.82 Å) La–N bond lengths. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of W–N bond distances ranging from 1.81–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the third N3- site, N3- is bonded to three La3+ andmore » one W6+ atom to form a mixture of distorted edge and corner-sharing NLa3W tetrahedra.« less

Publication Date:
Other Number(s):
mp-989633
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; LaWN3; La-N-W
OSTI Identifier:
1316926
DOI:
https://doi.org/10.17188/1316926

Citation Formats

The Materials Project. Materials Data on LaWN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316926.
The Materials Project. Materials Data on LaWN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316926
The Materials Project. 2020. "Materials Data on LaWN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316926. https://www.osti.gov/servlets/purl/1316926. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1316926,
title = {Materials Data on LaWN3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaWN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent WN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.43–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.82 Å) La–N bond lengths. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of W–N bond distances ranging from 1.81–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the third N3- site, N3- is bonded to three La3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing NLa3W tetrahedra.},
doi = {10.17188/1316926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}