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Title: Materials Data on Fe7C3 by Materials Project

Abstract

Fe7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.97–2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.44 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to eight Fe atoms.

Publication Date:
Other Number(s):
mp-21717
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; Fe7C3; C-Fe
OSTI Identifier:
1197133
DOI:
https://doi.org/10.17188/1197133

Citation Formats

The Materials Project. Materials Data on Fe7C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197133.
The Materials Project. Materials Data on Fe7C3 by Materials Project. United States. doi:https://doi.org/10.17188/1197133
The Materials Project. 2020. "Materials Data on Fe7C3 by Materials Project". United States. doi:https://doi.org/10.17188/1197133. https://www.osti.gov/servlets/purl/1197133. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1197133,
title = {Materials Data on Fe7C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.97–2.04 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 2.02–2.44 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to seven Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to eight Fe atoms.},
doi = {10.17188/1197133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}