Materials Data on VFe11C4 by Materials Project

doi:10.17188/1317051

Title: Materials Data on VFe11C4 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-995285

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; VFe11C4; C-Fe-V

OSTI Identifier:: 1317051

DOI:: https://doi.org/10.17188/1317051

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                    The Materials Project. Materials Data on VFe11C4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317051.

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                    The Materials Project. Materials Data on VFe11C4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317051

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                    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

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@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         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317051

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