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Title: Materials Data on Fe3W5N8 by Materials Project

Abstract

W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent WN6 pentagonal pyramids, corners with six equivalent FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, a faceface with one WN6 pentagonal pyramid, and a faceface with one FeN6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.27 Å) W–N bond lengths. In the second W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with twelve FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, and faces with two FeN6 pentagonal pyramids. All W–N bond lengths are 2.14 Å. In the third W3+ site, W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All W–N bond lengths are 2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent N3- atoms to form distorted FeN6 pentagonal pyramids that sharemore » corners with twelve equivalent WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two equivalent WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–N bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.18 Å) and three longer (2.21 Å) Fe–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six W3+ atoms to form a mixture of distorted edge, face, and corner-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids. In the third N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form distorted NFe3W3 pentagonal pyramids that share corners with nine NW6 pentagonal pyramids, edges with nine NW6 pentagonal pyramids, and a faceface with one NFe3W3 pentagonal pyramid. In the fourth N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.« less

Publication Date:
Other Number(s):
mp-1225363
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; Fe3W5N8; Fe-N-W
OSTI Identifier:
1679612
DOI:
https://doi.org/10.17188/1679612

Citation Formats

The Materials Project. Materials Data on Fe3W5N8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679612.
The Materials Project. Materials Data on Fe3W5N8 by Materials Project. United States. doi:https://doi.org/10.17188/1679612
The Materials Project. 2019. "Materials Data on Fe3W5N8 by Materials Project". United States. doi:https://doi.org/10.17188/1679612. https://www.osti.gov/servlets/purl/1679612. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1679612,
title = {Materials Data on Fe3W5N8 by Materials Project},
author = {The Materials Project},
abstractNote = {W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent WN6 pentagonal pyramids, corners with six equivalent FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, a faceface with one WN6 pentagonal pyramid, and a faceface with one FeN6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.27 Å) W–N bond lengths. In the second W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with twelve FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, and faces with two FeN6 pentagonal pyramids. All W–N bond lengths are 2.14 Å. In the third W3+ site, W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All W–N bond lengths are 2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve equivalent WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two equivalent WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–N bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.18 Å) and three longer (2.21 Å) Fe–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six W3+ atoms to form a mixture of distorted edge, face, and corner-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids. In the third N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form distorted NFe3W3 pentagonal pyramids that share corners with nine NW6 pentagonal pyramids, edges with nine NW6 pentagonal pyramids, and a faceface with one NFe3W3 pentagonal pyramid. In the fourth N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.},
doi = {10.17188/1679612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}