Materials Data on Ho2Fe17C3 by Materials Project

doi:10.17188/1738820

Title: Materials Data on Ho2Fe17C3 by Materials Project

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Abstract

Ho2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.47 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å.more »« less

Publication Date:: 2020-06-04

Other Number(s):: mp-1212484

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Fe-Ho; Ho2Fe17C3; crystal structure

OSTI Identifier:: 1738820

DOI:: https://doi.org/10.17188/1738820

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                    Materials Data on Ho2Fe17C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738820.

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                    Materials Data on Ho2Fe17C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738820

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                    2020.  
"Materials Data on Ho2Fe17C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738820.  https://www.osti.gov/servlets/purl/1738820. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1738820,

  title        = {Materials Data on Ho2Fe17C3 by Materials Project},

  
  abstractNote = {Ho2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.47 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 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 2.72 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.37 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 1.91 Å. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1738820},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1738820

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