Materials Data on Ho2Fe14B by Materials Project

doi:10.17188/1190840

Title: Materials Data on Ho2Fe14B by Materials Project

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Abstract

Ho2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.19 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ho–Fe bond distances ranging from 3.03–3.35 Å. The Ho–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ho, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.73 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.06 Å. In the second Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo3Fe9 cuboctahedra, and faces with twelve FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the third Fe site, Fe is bonded in amore »« less

Publication Date:: 2020-04-28

Other Number(s):: mp-14698

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; B-Fe-Ho; crystal structure; Ho2Fe14B

OSTI Identifier:: 1190840

DOI:: https://doi.org/10.17188/1190840

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                    Materials Data on Ho2Fe14B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190840.

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                    Materials Data on Ho2Fe14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1190840

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                    2020.  
"Materials Data on Ho2Fe14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1190840.  https://www.osti.gov/servlets/purl/1190840. Pub date:Tue Apr 28 20:00:00 EDT 2020

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@article{osti_1190840,

  title        = {Materials Data on Ho2Fe14B by Materials Project},

  
  abstractNote = {Ho2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.19 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Ho–Fe bond distances ranging from 3.03–3.35 Å. The Ho–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Ho, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.73 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.06 Å. In the second Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo3Fe9 cuboctahedra, and faces with twelve FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Ho, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of face and corner-sharing FeHo4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. B is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.},

  doi          = {10.17188/1190840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1190840

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