DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ErV2Fe10N by Materials Project

Abstract

ErV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Er–V bond lengths are 3.06 Å. There are two shorter (3.08 Å) and eight longer (3.25 Å) Er–Fe bond lengths. Both Er–N bond lengths are 2.36 Å. V is bonded in a 10-coordinate geometry to one Er, one V, and twelve Fe atoms. The V–V bond length is 2.44 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.91 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 (2.45 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 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 (2.46 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent V,more » and eight Fe atoms to form distorted FeEr2V2Fe8 cuboctahedra that share corners with ten equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, edges with four equivalent FeEr2V2Fe8 cuboctahedra, faces with six equivalent FeEr2V2Fe8 cuboctahedra, and faces with two equivalent NEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.36 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å. N is bonded to two equivalent Er and four Fe atoms to form NEr2Fe4 octahedra that share corners with eight equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, and faces with eight equivalent FeEr2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1225484
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; ErV2Fe10N; Er-Fe-N-V
OSTI Identifier:
1732333
DOI:
https://doi.org/10.17188/1732333

Citation Formats

The Materials Project. Materials Data on ErV2Fe10N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732333.
The Materials Project. Materials Data on ErV2Fe10N by Materials Project. United States. doi:https://doi.org/10.17188/1732333
The Materials Project. 2020. "Materials Data on ErV2Fe10N by Materials Project". United States. doi:https://doi.org/10.17188/1732333. https://www.osti.gov/servlets/purl/1732333. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1732333,
title = {Materials Data on ErV2Fe10N by Materials Project},
author = {The Materials Project},
abstractNote = {ErV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Er–V bond lengths are 3.06 Å. There are two shorter (3.08 Å) and eight longer (3.25 Å) Er–Fe bond lengths. Both Er–N bond lengths are 2.36 Å. V is bonded in a 10-coordinate geometry to one Er, one V, and twelve Fe atoms. The V–V bond length is 2.44 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.91 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 (2.45 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 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 (2.46 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent V, and eight Fe atoms to form distorted FeEr2V2Fe8 cuboctahedra that share corners with ten equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, edges with four equivalent FeEr2V2Fe8 cuboctahedra, faces with six equivalent FeEr2V2Fe8 cuboctahedra, and faces with two equivalent NEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.36 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å. N is bonded to two equivalent Er and four Fe atoms to form NEr2Fe4 octahedra that share corners with eight equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, and faces with eight equivalent FeEr2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1732333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}