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Title: Materials Data on NdV2(FeCo)5 by Materials Project

Abstract

NdV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.06 Å) and one longer (3.09 Å) Nd–V bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.07–3.24 Å. There are four shorter (3.03 Å) and four longer (3.04 Å) Nd–Co bond lengths. There are two inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Nd, one V, six Fe, and six Co atoms. The V–V bond length is 2.38 Å. There are two shorter (2.58 Å) and four longer (2.60 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Nd, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.58 Å. There are four shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two V, three Fe, andmore » five Co atoms to form distorted FeNd2V2Fe3Co5 cuboctahedra that share corners with twelve FeNd2V2Fe3Co5 cuboctahedra, edges with five FeNd2V2Fe4Co4 cuboctahedra, and faces with eight FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.34 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeNd2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeNd2V2Fe3Co5 cuboctahedra, edges with six FeNd2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two V, five Fe, and three Co atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.60 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Nd, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.37 Å.« less

Publication Date:
Other Number(s):
mp-1220136
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; NdV2(FeCo)5; Co-Fe-Nd-V
OSTI Identifier:
1680553
DOI:
https://doi.org/10.17188/1680553

Citation Formats

The Materials Project. Materials Data on NdV2(FeCo)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680553.
The Materials Project. Materials Data on NdV2(FeCo)5 by Materials Project. United States. doi:https://doi.org/10.17188/1680553
The Materials Project. 2019. "Materials Data on NdV2(FeCo)5 by Materials Project". United States. doi:https://doi.org/10.17188/1680553. https://www.osti.gov/servlets/purl/1680553. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680553,
title = {Materials Data on NdV2(FeCo)5 by Materials Project},
author = {The Materials Project},
abstractNote = {NdV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.06 Å) and one longer (3.09 Å) Nd–V bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.07–3.24 Å. There are four shorter (3.03 Å) and four longer (3.04 Å) Nd–Co bond lengths. There are two inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Nd, one V, six Fe, and six Co atoms. The V–V bond length is 2.38 Å. There are two shorter (2.58 Å) and four longer (2.60 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Nd, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.58 Å. There are four shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two V, three Fe, and five Co atoms to form distorted FeNd2V2Fe3Co5 cuboctahedra that share corners with twelve FeNd2V2Fe3Co5 cuboctahedra, edges with five FeNd2V2Fe4Co4 cuboctahedra, and faces with eight FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.34 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeNd2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeNd2V2Fe3Co5 cuboctahedra, edges with six FeNd2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two V, five Fe, and three Co atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.60 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Nd, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.37 Å.},
doi = {10.17188/1680553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}