Materials Data on Ho2Fe17H3 by Materials Project

doi:10.17188/1677944

Title: Materials Data on Ho2Fe17H3 by Materials Project

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Abstract

Ho2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to eight Fe and three equivalent H atoms. There are two shorter (2.89 Å) and six longer (3.20 Å) Ho–Fe bond lengths. All Ho–H bond lengths are 2.50 Å. In the second Ho site, Ho is bonded in a trigonal planar geometry to three equivalent H atoms. All Ho–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent HHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent HHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.82 Å. In the third Fe site, Fe is bonded in a 2-coordinatemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1212422

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; Ho2Fe17H3; Fe-H-Ho

OSTI Identifier:: 1677944

DOI:: https://doi.org/10.17188/1677944

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                    The Materials Project. Materials Data on Ho2Fe17H3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677944.

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                    The Materials Project. Materials Data on Ho2Fe17H3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677944

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                    The Materials Project. 2020.  
"Materials Data on Ho2Fe17H3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677944.  https://www.osti.gov/servlets/purl/1677944. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1677944,

  title        = {Materials Data on Ho2Fe17H3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to eight Fe and three equivalent H atoms. There are two shorter (2.89 Å) and six longer (3.20 Å) Ho–Fe bond lengths. All Ho–H bond lengths are 2.50 Å. In the second Ho site, Ho is bonded in a trigonal planar geometry to three equivalent H atoms. All Ho–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent HHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent HHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.82 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 (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.90 Å. H is bonded to two Ho and four Fe atoms to form HHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent HHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1677944},

  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/10.17188/1677944

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