Materials Data on Sc2Fe3Si5 by Materials Project

doi:10.17188/1197016

Title: Materials Data on Sc2Fe3Si5 by Materials Project

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Abstract

Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-21588

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; Sc2Fe3Si5; Fe-Sc-Si

OSTI Identifier:: 1197016

DOI:: https://doi.org/10.17188/1197016

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                    The Materials Project. Materials Data on Sc2Fe3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197016.

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                    The Materials Project. Materials Data on Sc2Fe3Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197016

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                    The Materials Project. 2020.  
"Materials Data on Sc2Fe3Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197016.  https://www.osti.gov/servlets/purl/1197016. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1197016,

  title        = {Materials Data on Sc2Fe3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.59 Å.},

  doi          = {10.17188/1197016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197016

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