Materials Data on LaFe8Si5 by Materials Project

doi:10.17188/1738424

Title: Materials Data on LaFe8Si5 by Materials Project

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Abstract

LaFe8Si5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. There are two inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.46 Å. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 9-coordinate geometry to two equivalent Fe+2.12+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.36 Å. There are a spread of Fe–Si bond distances ranging from 2.40–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to two equivalent La3+, eight Fe+2.12+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a cuboctahedral geometry to eight Fe+2.12+ and four equivalent Si4- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1211378

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; LaFe8Si5; Fe-La-Si

OSTI Identifier:: 1738424

DOI:: https://doi.org/10.17188/1738424

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                    The Materials Project. Materials Data on LaFe8Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738424.

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                    The Materials Project. Materials Data on LaFe8Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738424

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                    The Materials Project. 2020.  
"Materials Data on LaFe8Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738424.  https://www.osti.gov/servlets/purl/1738424. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738424,

  title        = {Materials Data on LaFe8Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaFe8Si5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. There are two inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.46 Å. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 9-coordinate geometry to two equivalent Fe+2.12+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.36 Å. There are a spread of Fe–Si bond distances ranging from 2.40–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to two equivalent La3+, eight Fe+2.12+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a cuboctahedral geometry to eight Fe+2.12+ and four equivalent Si4- atoms.},

  doi          = {10.17188/1738424},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738424

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