Materials Data on Al2(FeSi)3 by Materials Project

doi:10.17188/1203178

Title: Materials Data on Al2(FeSi)3 by Materials Project

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Abstract

Al2Fe3Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi6 pentagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.22–2.51 Å. In the second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.35 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.48–3.02 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.65–3.04 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to five Fe2+, five Al3+, and one Si4- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-29110

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; Al2(FeSi)3; Al-Fe-Si

OSTI Identifier:: 1203178

DOI:: https://doi.org/10.17188/1203178

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                    The Materials Project. Materials Data on Al2(FeSi)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203178.

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                    The Materials Project. Materials Data on Al2(FeSi)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203178

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                    The Materials Project. 2020.  
"Materials Data on Al2(FeSi)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203178.  https://www.osti.gov/servlets/purl/1203178. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1203178,

  title        = {Materials Data on Al2(FeSi)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2Fe3Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi6 pentagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.22–2.51 Å. In the second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.35 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.48–3.02 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.65–3.04 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to five Fe2+, five Al3+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four Fe2+, one Al3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Fe2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1203178},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203178

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