Materials Data on Sc(GaFe)6 by Materials Project

doi:10.17188/1187830

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

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Abstract

ScFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded to twelve Fe and eight Ga atoms to form distorted ScGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ScGa8Fe12 hexagonal bipyramids, faces with twenty-four FeSc2Ga6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe12 hexagonal bipyramids. There are four shorter (3.23 Å) and eight longer (3.26 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.75–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sc, four equivalent Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeSc2Ga6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, faces with nine FeSc2Ga6Fe4 cuboctahedra, and faces with four equivalent ScGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are four shorter (2.56 Å) and two longer (2.59 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeSc2Ga6Fe4 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with ten FeSc2Ga6Fe4 cuboctahedra, and faces with four equivalent ScGa8Fe12 hexagonal bipyramids.more »« less

Publication Date:: 2017-05-10

Other Number(s):: mp-11438

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-Ga-Sc; Sc(GaFe)6; crystal structure

OSTI Identifier:: 1187830

DOI:: https://doi.org/10.17188/1187830

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                    Materials Data on Sc(GaFe)6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1187830.

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                    Materials Data on Sc(GaFe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187830

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                    2017.  
"Materials Data on Sc(GaFe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187830.  https://www.osti.gov/servlets/purl/1187830. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1187830,

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

  
  abstractNote = {ScFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded to twelve Fe and eight Ga atoms to form distorted ScGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ScGa8Fe12 hexagonal bipyramids, faces with twenty-four FeSc2Ga6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe12 hexagonal bipyramids. There are four shorter (3.23 Å) and eight longer (3.26 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.75–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sc, four equivalent Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeSc2Ga6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, faces with nine FeSc2Ga6Fe4 cuboctahedra, and faces with four equivalent ScGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are four shorter (2.56 Å) and two longer (2.59 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeSc2Ga6Fe4 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with ten FeSc2Ga6Fe4 cuboctahedra, and faces with four equivalent ScGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.53 Å) and four longer (2.57 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.},

  doi          = {10.17188/1187830},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1187830

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