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Title: Materials Data on Fe5SiC by Materials Project

Abstract

Fe5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe, two equivalent Si, and two C atoms. The Fe–Fe bond length is 2.53 Å. There are one shorter (2.28 Å) and one longer (2.45 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.32 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted linear geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.58 Å. There are one shorter (2.14 Å) and one longer (2.17 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.54–2.73 Å. The Fe–C bond length is 2.02more » Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.53–2.75 Å. The Fe–C bond length is 2.01 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to six Fe, two equivalent Si, and two C atoms. Both Fe–Si bond lengths are 2.48 Å. There are one shorter (2.64 Å) and one longer (2.76 Å) Fe–C bond lengths. Si is bonded to twelve Fe atoms to form a mixture of distorted edge, face, and corner-sharing SiFe12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1212719
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; Fe5SiC; C-Fe-Si
OSTI Identifier:
1719620
DOI:
https://doi.org/10.17188/1719620

Citation Formats

The Materials Project. Materials Data on Fe5SiC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719620.
The Materials Project. Materials Data on Fe5SiC by Materials Project. United States. doi:https://doi.org/10.17188/1719620
The Materials Project. 2020. "Materials Data on Fe5SiC by Materials Project". United States. doi:https://doi.org/10.17188/1719620. https://www.osti.gov/servlets/purl/1719620. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1719620,
title = {Materials Data on Fe5SiC by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe, two equivalent Si, and two C atoms. The Fe–Fe bond length is 2.53 Å. There are one shorter (2.28 Å) and one longer (2.45 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.32 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted linear geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.58 Å. There are one shorter (2.14 Å) and one longer (2.17 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.54–2.73 Å. The Fe–C bond length is 2.02 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.53–2.75 Å. The Fe–C bond length is 2.01 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to six Fe, two equivalent Si, and two C atoms. Both Fe–Si bond lengths are 2.48 Å. There are one shorter (2.64 Å) and one longer (2.76 Å) Fe–C bond lengths. Si is bonded to twelve Fe atoms to form a mixture of distorted edge, face, and corner-sharing SiFe12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Fe atoms.},
doi = {10.17188/1719620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}