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Title: Materials Data on Lu(VFe5)2 by Materials Project

Abstract

Lu(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Lu–V bond lengths are 3.02 Å. There are a spread of Lu–Fe bond distances ranging from 2.99–3.20 Å. V is bonded in a 10-coordinate geometry to one Lu, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.57–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distortedmore » edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1222428
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; Lu(VFe5)2; Fe-Lu-V
OSTI Identifier:
1716452
DOI:
https://doi.org/10.17188/1716452

Citation Formats

The Materials Project. Materials Data on Lu(VFe5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716452.
The Materials Project. Materials Data on Lu(VFe5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1716452
The Materials Project. 2019. "Materials Data on Lu(VFe5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1716452. https://www.osti.gov/servlets/purl/1716452. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716452,
title = {Materials Data on Lu(VFe5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Lu–V bond lengths are 3.02 Å. There are a spread of Lu–Fe bond distances ranging from 2.99–3.20 Å. V is bonded in a 10-coordinate geometry to one Lu, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.57–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.},
doi = {10.17188/1716452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}