Materials Data on Hf(FeSi)2 by Materials Project

doi:10.17188/1262028

Title: Materials Data on Hf(FeSi)2 by Materials Project

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Abstract

Hf(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.70–3.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Si bond distances ranging from 2.38–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+ and five Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å.

Publication Date:: 2020-07-14

Other Number(s):: mp-504741

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; crystal structure; Fe-Hf-Si; Hf(FeSi)2

OSTI Identifier:: 1262028

DOI:: https://doi.org/10.17188/1262028

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                    Materials Data on Hf(FeSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262028.

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                    Materials Data on Hf(FeSi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262028

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                    2020.  
"Materials Data on Hf(FeSi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262028.  https://www.osti.gov/servlets/purl/1262028. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1262028,

  title        = {Materials Data on Hf(FeSi)2 by Materials Project},

  
  abstractNote = {Hf(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.70–3.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Si bond distances ranging from 2.38–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+ and five Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å.},

  doi          = {10.17188/1262028},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262028

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