Materials Data on Sc(FeGe)6 by Materials Project

doi:10.17188/1194947

Title: Materials Data on Sc(FeGe)6 by Materials Project

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Abstract

Sc(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ScFe12Ge8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.24 Å. There are two shorter (2.76 Å) and six longer (2.93 Å) Sc–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.49–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19739

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; Sc(FeGe)6; Fe-Ge-Sc

OSTI Identifier:: 1194947

DOI:: https://doi.org/10.17188/1194947

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                    The Materials Project. Materials Data on Sc(FeGe)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194947.

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                    The Materials Project. Materials Data on Sc(FeGe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194947

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                    The Materials Project. 2020.  
"Materials Data on Sc(FeGe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194947.  https://www.osti.gov/servlets/purl/1194947. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1194947,

  title        = {Materials Data on Sc(FeGe)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ScFe12Ge8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.24 Å. There are two shorter (2.76 Å) and six longer (2.93 Å) Sc–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.49–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å.},

  doi          = {10.17188/1194947},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194947

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