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Title: Materials Data on Er2Fe17C2 by Materials Project

Abstract

Er2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.34 Å. Both Er–C bond lengths are 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with nine FeEr3Fe9 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with four FeEr3Fe9more » cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.46 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr3Fe9 cuboctahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.« less

Authors:
Publication Date:
Other Number(s):
mp-1225775
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; Er2Fe17C2; C-Er-Fe
OSTI Identifier:
1738330
DOI:
https://doi.org/10.17188/1738330

Citation Formats

The Materials Project. Materials Data on Er2Fe17C2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738330.
The Materials Project. Materials Data on Er2Fe17C2 by Materials Project. United States. doi:https://doi.org/10.17188/1738330
The Materials Project. 2020. "Materials Data on Er2Fe17C2 by Materials Project". United States. doi:https://doi.org/10.17188/1738330. https://www.osti.gov/servlets/purl/1738330. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1738330,
title = {Materials Data on Er2Fe17C2 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.34 Å. Both Er–C bond lengths are 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with nine FeEr3Fe9 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with four FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.46 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr3Fe9 cuboctahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.},
doi = {10.17188/1738330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}