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Title: Materials Data on YWN3 by Materials Project

Abstract

YWN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent WN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.34–2.50 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent WN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.30–2.48 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent WN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–67°. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to twomore » Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NY3W tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-989615
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; YWN3; N-W-Y
OSTI Identifier:
1316908
DOI:
10.17188/1316908

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YWN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316908.
Persson, Kristin, & Project, Materials. Materials Data on YWN3 by Materials Project. United States. doi:10.17188/1316908.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YWN3 by Materials Project". United States. doi:10.17188/1316908. https://www.osti.gov/servlets/purl/1316908. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1316908,
title = {Materials Data on YWN3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YWN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent WN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.34–2.50 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent WN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.30–2.48 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent WN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–67°. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NY3W tetrahedra.},
doi = {10.17188/1316908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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