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Title: Materials Data on YV2Fe10N by Materials Project

Abstract

YV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Y–V bond lengths are 3.09 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.37 Å. V is bonded in a 9-coordinate geometry to one Y, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent V,more » and eight Fe atoms to form distorted FeY2V2Fe8 cuboctahedra that share corners with ten equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2V2Fe8 cuboctahedra, faces with six equivalent FeY2V2Fe8 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1215812
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YV2Fe10N; Fe-N-V-Y
OSTI Identifier:
1696173
DOI:
https://doi.org/10.17188/1696173

Citation Formats

The Materials Project. Materials Data on YV2Fe10N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696173.
The Materials Project. Materials Data on YV2Fe10N by Materials Project. United States. doi:https://doi.org/10.17188/1696173
The Materials Project. 2020. "Materials Data on YV2Fe10N by Materials Project". United States. doi:https://doi.org/10.17188/1696173. https://www.osti.gov/servlets/purl/1696173. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1696173,
title = {Materials Data on YV2Fe10N by Materials Project},
author = {The Materials Project},
abstractNote = {YV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Y–V bond lengths are 3.09 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.37 Å. V is bonded in a 9-coordinate geometry to one Y, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent V, and eight Fe atoms to form distorted FeY2V2Fe8 cuboctahedra that share corners with ten equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2V2Fe8 cuboctahedra, faces with six equivalent FeY2V2Fe8 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1696173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}