Materials Data on Er2Fe17C3 by Materials Project

doi:10.17188/1722184

Title: Materials Data on Er2Fe17C3 by Materials Project

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Abstract

Er2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.98 Å) and six longer (3.24 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.50 Å. In the second Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with six equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. 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 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1212962

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; Er2Fe17C3; C-Er-Fe

OSTI Identifier:: 1722184

DOI:: https://doi.org/10.17188/1722184

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                    The Materials Project. Materials Data on Er2Fe17C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722184.

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                    The Materials Project. Materials Data on Er2Fe17C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722184

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                    The Materials Project. 2020.  
"Materials Data on Er2Fe17C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722184.  https://www.osti.gov/servlets/purl/1722184. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1722184,

  title        = {Materials Data on Er2Fe17C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.98 Å) and six longer (3.24 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.50 Å. In the second Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with six equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. 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 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are one shorter (2.39 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1722184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1722184

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