Materials Data on FeSiMo by Materials Project

doi:10.17188/1725015

Title: Materials Data on FeSiMo by Materials Project

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Abstract

FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.70–2.82 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.65–2.85 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.26 Å) and two longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.31 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.36 Å. There are two inequivalent Si4- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224916

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; FeSiMo; Fe-Mo-Si

OSTI Identifier:: 1725015

DOI:: https://doi.org/10.17188/1725015

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                    The Materials Project. Materials Data on FeSiMo by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725015.

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                    The Materials Project. Materials Data on FeSiMo by Materials Project.  United States.  doi:https://doi.org/10.17188/1725015

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                    The Materials Project. 2020.  
"Materials Data on FeSiMo by Materials Project".  United States.  doi:https://doi.org/10.17188/1725015.  https://www.osti.gov/servlets/purl/1725015. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1725015,

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

  author       = {The Materials Project},

  abstractNote = {FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.70–2.82 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.65–2.85 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.26 Å) and two longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.31 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiFe2Si4Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.55 Å. In the second Si4- site, Si4- is bonded to six Mo2+, four Fe2+, and two equivalent Si4- atoms to form distorted SiFe4Si2Mo6 cuboctahedra that share corners with four equivalent SiFe2Si4Mo6 cuboctahedra, edges with six equivalent SiFe4Si2Mo6 cuboctahedra, and faces with eight SiFe2Si4Mo6 cuboctahedra.},

  doi          = {10.17188/1725015},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1725015

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