Materials Data on Gd2Fe17C3 by Materials Project

doi:10.17188/1725115

Title: Materials Data on Gd2Fe17C3 by Materials Project

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Abstract

Gd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Gd–Fe bond lengths. All Gd–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1191346

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; Gd2Fe17C3; C-Fe-Gd

OSTI Identifier:: 1725115

DOI:: https://doi.org/10.17188/1725115

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                    The Materials Project. Materials Data on Gd2Fe17C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725115.

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                    The Materials Project. Materials Data on Gd2Fe17C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725115

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                    The Materials Project. 2020.  
"Materials Data on Gd2Fe17C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725115.  https://www.osti.gov/servlets/purl/1725115. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1725115,

  title        = {Materials Data on Gd2Fe17C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Gd–Fe bond lengths. All Gd–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent CGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1725115},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1725115

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