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Title: Materials Data on Gd(CrFe5)2 by Materials Project

Abstract

Gd(CrFe5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Gd–Cr bond lengths are 3.10 Å. There are a spread of Gd–Fe bond distances ranging from 3.02–3.21 Å. Cr is bonded in a 9-coordinate geometry to one Gd, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.25 Å. There are a spread of Cr–Fe bond distances ranging from 2.57–2.86 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Femore » bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å.« less

Publication Date:
Other Number(s):
mp-1225404
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; Gd(CrFe5)2; Cr-Fe-Gd
OSTI Identifier:
1725009
DOI:
https://doi.org/10.17188/1725009

Citation Formats

The Materials Project. Materials Data on Gd(CrFe5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725009.
The Materials Project. Materials Data on Gd(CrFe5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1725009
The Materials Project. 2019. "Materials Data on Gd(CrFe5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1725009. https://www.osti.gov/servlets/purl/1725009. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1725009,
title = {Materials Data on Gd(CrFe5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd(CrFe5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Gd–Cr bond lengths are 3.10 Å. There are a spread of Gd–Fe bond distances ranging from 3.02–3.21 Å. Cr is bonded in a 9-coordinate geometry to one Gd, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.25 Å. There are a spread of Cr–Fe bond distances ranging from 2.57–2.86 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.59 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Gd, two equivalent Cr, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeGd2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å.},
doi = {10.17188/1725009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}