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Title: Materials Data on Sm2Al2Fe15C by Materials Project

Abstract

Sm2Fe15Al2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.02–3.34 Å. The Sm–Al bond length is 3.09 Å. The Sm–C bond length is 2.56 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form distorted FeSm3AlFe8 cuboctahedra that share corners with eight FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3AlFe8 cuboctahedra, faces with five FeSm3AlFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.70 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Sm,more » eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with four equivalent FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3AlFe8 cuboctahedra, and faces with four equivalent FeSm3AlFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Al, and one C atom. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.77 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.45 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Fe–Al bond lengths. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3AlFe8 cuboctahedra and faces with four equivalent FeSm3AlFe8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1219359
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; Sm2Al2Fe15C; Al-C-Fe-Sm
OSTI Identifier:
1732737
DOI:
https://doi.org/10.17188/1732737

Citation Formats

The Materials Project. Materials Data on Sm2Al2Fe15C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732737.
The Materials Project. Materials Data on Sm2Al2Fe15C by Materials Project. United States. doi:https://doi.org/10.17188/1732737
The Materials Project. 2020. "Materials Data on Sm2Al2Fe15C by Materials Project". United States. doi:https://doi.org/10.17188/1732737. https://www.osti.gov/servlets/purl/1732737. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1732737,
title = {Materials Data on Sm2Al2Fe15C by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Fe15Al2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.02–3.34 Å. The Sm–Al bond length is 3.09 Å. The Sm–C bond length is 2.56 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form distorted FeSm3AlFe8 cuboctahedra that share corners with eight FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3AlFe8 cuboctahedra, faces with five FeSm3AlFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.70 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with four equivalent FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3AlFe8 cuboctahedra, and faces with four equivalent FeSm3AlFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Al, and one C atom. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.77 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.45 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Fe–Al bond lengths. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3AlFe8 cuboctahedra and faces with four equivalent FeSm3AlFe8 cuboctahedra.},
doi = {10.17188/1732737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}