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Title: Materials Data on VFe11C4 by Materials Project

Abstract

VFe11C4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VFe11C4 sheet oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to one Fe and four C atoms. The V–Fe bond length is 2.33 Å. There are a spread of V–C bond distances ranging from 2.11–2.24 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one V and two C atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–C bond length. In the second 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 2.02–2.20 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–C bond lengths. In the fourth 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 1.94–2.22 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. Theremore » are one shorter (2.18 Å) and one longer (2.19 Å) Fe–C bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. Both Fe–C bond lengths are 1.98 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to two C atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–C bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–C bond lengths. In the tenth 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 1.98–2.28 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms.« less

Publication Date:
Other Number(s):
mp-995285
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; VFe11C4; C-Fe-V
OSTI Identifier:
1317051
DOI:
https://doi.org/10.17188/1317051

Citation Formats

The Materials Project. Materials Data on VFe11C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317051.
The Materials Project. Materials Data on VFe11C4 by Materials Project. United States. doi:https://doi.org/10.17188/1317051
The Materials Project. 2020. "Materials Data on VFe11C4 by Materials Project". United States. doi:https://doi.org/10.17188/1317051. https://www.osti.gov/servlets/purl/1317051. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1317051,
title = {Materials Data on VFe11C4 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe11C4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VFe11C4 sheet oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to one Fe and four C atoms. The V–Fe bond length is 2.33 Å. There are a spread of V–C bond distances ranging from 2.11–2.24 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one V and two C atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–C bond length. In the second 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 2.02–2.20 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–C bond lengths. In the fourth 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 1.94–2.22 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–C bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. Both Fe–C bond lengths are 1.98 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to two C atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–C bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–C bond lengths. In the tenth 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 1.98–2.28 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to one V and seven Fe atoms.},
doi = {10.17188/1317051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}